MSC Kiffmeier PDF

numerical analysis
of photonic devices
including anisotropic media
Master Thesis
Master of Science
Electrical Engineering and Information Technology
Scientific Cooperation between:

High Frequency Institute, TU Dortmund
Photonics Modelling Group, City University London
by
Michael Kiffmeier
London, 2015
1st Supervisor : PD Dr.-Ing. Dirk Schulz

2nd Supervisor : Professor Azizur Rahman
Acknowledgements
First I would like to express my deep indebtedness to PD Dr.-Ing. Dirk Schulz for
his commitment to letting me spend many interesting and exciting moments at the City
University London. In addition, special thanks to your excellent remote supervision and
very helpful visits to London.
It also gave me great pleasure being part of Professor Aziz Rahmans Photonics
Modelling Group. I would like to thank him for all the valuable feedback and inspiring
ideas.
I would like to show my appreciation to my colleagues for the warming atmosphere and
the fruitful discussions.
Last but not least, a big thank to all other supporters whether professional or extraprofessional.
Contents
1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2 Semiconductor-Modelling . . . . . . . . . . . . . . . . . . .
2.1 Semiconductor Model Equations . . . . . . . . . . . . .
2.2 Simulation Process Flowchart . . . . . . . . . . . . . . .
2.2.1 Initial Potential and Reference Energy . . . . . .
2.2.2 Poisson Equation . . . . . . . . . . . . . . . . . .
2.2.3 Boltzmann Continuity and Transport Equations .
2.2.4 Boundary Conditions . . . . . . . . . . . . . . .
2.2.5 Recombination Models . . . . . . . . . . . . . . .
2.3 Numerical Techniques . . . . . . . . . . . . . . . . . . .
2.3.1 Finite Difference Method . . . . . . . . . . . . .
2.3.2 Scharfetter-Gummel-Algorithm . . . . . . . . . .
2.3.3 Averaging and Smoothness . . . . . . . . . . . .
2.4 Numerical Solution of Poisson and Boltzmann Equations
2.4.1 Gummel-Algorithm . . . . . . . . . . . . . . . .
2.5 Matrix Equilibration . . . . . . . . . . . . . . . . . . . .
2.6 Material Parameters and Specific Equations . . . . . . .
2.7 Convergence Behaviour . . . . . . . . . . . . . . . . . .
2.8 Simulation Results . . . . . . . . . . . . . . . . . . . . .
2.8.1 Difference due to iteration schemes . . . . . . . .
2.8.2 Difference due to chosen variable or . . . .
2.8.3 Resonant Tunneling Diode . . . . . . . . . . . . .
2.9 Conclusion of Semiconductor-Modelling . . . . . . . . .
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3 Modelling of the Dielectric Function . . . . . . . . . .

3.1 Carrier-Induced Change . . . . . . . . . . . . . . .
3.1.1 Bandfilling (Burstein-Moss Effect) . . . . .
3.1.2 Bandgap Shrinkage . . . . . . . . . . . . . .
3.1.3 Free Carrier Absorption (Plasma Effect) . .
3.2 Electric-Field-Induced Change . . . . . . . . . . .
3.2.1 Pockels and Kerr Effect . . . . . . . . . . .
3.2.2 Electro-Optic Tensor of AlGaAs . . . . . .
3.3 Conclusion of Modelling of the Dielectric Function
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. 35
. 35
. 36
. 37
. 38
. 38
. 38
. 39
. 42
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2
2
8
10
13
14
15
15
17
17
18
19
19
19
24
25
25
26
27
28
29
34
Contents
4 Mode-Analysis . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
4.1 Vector-Formulation . . . . . . . . . . . . . . . . . . . . . . . . .
4.2 Finite Element Method . . . . . . . . . . . . . . . . . . . . . . .
4.2.1 Basic Idea . . . . . . . . . . . . . . . . . . . . . . . . . . .
4.2.2 Vector-Formulation Solution . . . . . . . . . . . . . . . . .
4.2.3 Matrix Transformation due to a Phase-Shift in z-Direction
4.2.4 Penalty-Function . . . . . . . . . . . . . . . . . . . . . . .
4.2.5 Composition of the Global Matrices . . . . . . . . . . . .
4.2.6 Simulation Process . . . . . . . . . . . . . . . . . . . . . .
4.2.7 Higher Accuracy due to the Use of Symmetry . . . . . . .
4.2.8 Penalty-Function Simulations . . . . . . . . . . . . . . . .
4.2.9 Number-of-Meshes Simulations . . . . . . . . . . . . . . .
4.3 Benchmarking the Simulation Program for Anisotropic Material .
4.4 Conclusion of Mode-Analysis . . . . . . . . . . . . . . . . . . . .
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. 43
. 43
. 43
. 44
. 47
. 52
. 55
. 58
. 62
. 63
. 66
. 69
. 70
. 75
5 Combined Simulation Example . . . . . . . . . . . . . . . . . . . . . . . . . . 76

6 Conclusion and Outlook . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86
6.1 Conclusion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86
6.2 Outlook . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 86
7 Annex . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.1 Element A-Matrix - isotropic material . . . . . . . . . . . . . . . . . . . .
7.2 Element A-Matrix - isotropic material . . . . . . . . . . . . . . . . . . . .
7.3 Element A-Matrix - anisotropic material . . . . . . . . . . . . . . . . . . .
7.4 Element A-Matrix - anisotropic material . . . . . . . . . . . . . . . . . .
7.5 Element B-Matrix . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.6 Derivation of Penalty Function Matrix P . . . . . . . . . . . . . . . . . .
7.7 Penalty-Function Matrix P . . . . . . . . . . . . . . . . . . . . . . . . . .
7.8 Derivation of Penalty Function Matrix P . . . . . . . . . . . . . . . . . .
7.9 Penalty-Function Matrix P . . . . . . . . . . . . . . . . . . . . . . . . . .
7.10 Derivation of Excess Carrier Concentration - Boltzmann Approximation .
7.11 Derivation of Excess Carrier Concentration - Fermi Dirac Function . . . .
7.12 Derivation of the linearized Poisson Equation - . . . . . . . . . . . . .
7.13 Derivation of the linearized Poisson Equation - . . . . . . . . . . . . . .
7.14 Adaptation of Boltzmann Transport and Continuity Equations for Electrons - Boltzmann Approximation . . . . . . . . . . . . . . . . . . . . . .
7.15 Adaptation of Boltzmann Transport and Continuity Equations for Electrons - Fermi Dirac Function . . . . . . . . . . . . . . . . . . . . . . . . .
7.16 Derivation of the linearized Boltzmann Transport and Continuity Equations for Electrons . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.17 Adaptation of Boltzmann Transport and Continuity Equations for Holes Boltzmann Approximation . . . . . . . . . . . . . . . . . . . . . . . . . .
ii
88
88
89
90
93
96
96
97
97
98
98
100
103
104
105
106
106
107
Contents
7.18 Adaptation of Boltzmann Transport and Continuity Equations for Holes Fermi Dirac Function . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.19 Derivation of the linearized Boltzmann Transport and Continuity Equations for Holes . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.20 Electronic Density and Potential Distribution of RTD . . . . . . . . . . .
7.21 Taylor Series of Hole and Electron Concentration - Boltzmann Approximation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.22 Taylor Series of Hole and Electron Concentration - Fermi Dirac Function .
7.23 Derivation of Modified Eigenvalue Equation due to Phase Shift . . . . . .
7.24 Material Parameters and Specific Equations . . . . . . . . . . . . . . . . .
7.24.1 Modelling of Undisturbed Dielectric Function . . . . . . . . . . . .
7.24.2 Fermi Integrals . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
7.24.3 Material Parameters - Alx Ga1x As . . . . . . . . . . . . . . . . . .
108
108
109
110
110
110
111
111
112
113
8 Annex 2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116
8.1 2D-Calculations . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116
iii
1 Introduction
Research into optics can be found amoungst various fields of study.
Optoelectronic modulators and optical sensors are key components of optical circuits,
communication and measurement systems. Therefore, those parts have a special significance during the design process.
As it is not possible to merely build and test those devices, it is necessary to have a
powerful design process prior to manufacturing.
The most powerful and cost effective design processes can be accessed through simulations. Optical and electrical behaviours can be modelled with various equations.
Therefore, the relation between the carrier transport and the optical properties and
effects can be determined through such simulations.
To make this design process possible, the equations and solving methods needed, are
outlined in this work, with the aim to provide a simulation tool that helps designing
devices with special requirements.
The opening findings of this work describe the semiconductor modelling, thus electrical modelling. This explores potential distribution, carrier densities and full energy
band diagrams, featuring equations with Fermi Dirac functions or with the Boltzmann
approximation.
The material system that is used in this work for demonstration is AlGaAs. Although in
general all derived equations and solutions may be used for any kind of semiconductor
material systems.
Before the mode analysis can be done, in the second part of this work, electrical properties are used to model the dielectric function with the assistance of a variety of models.
The Kramers Kronig relation between the imaginary and real part of the refractive index or dielectric function is used, but solely the real part is considered for the mode
analysis.
The tertiary part of this work delves into the full vectorial mode analysis, including
solutions for isotropic and anisotropic materials. This solution is done for the lossless
case to avoid calculations with complex matrices, minimizing computational effort.
Towards the end of the study, a specific structure is selected, showcasing how all parts
of this work are able to cooperate, highlighting the possibilities that arise while utilising
the models and methods presented in this thesis.
2 Semiconductor-Modelling
2.1 Semiconductor Model Equations
To describe a semiconductor, certain information is needed. For electrons and holes
within a semiconductor a set of rules exist. As a first brief introduction, the following
aspects have to be considered.
Each electron needs to be on a certain energy level. An electron cannot have any energy,
but only allowed bands exists where an electron can occupy a state. Beside those allowed
bands, forbidden zones exist as well. This fact becomes clearer by looking onto an energy
band diagram shown in Figure 2.1. Furthermore Paulis principle says that no state can
be occupied by more than one electron.
6
5
continuous vacuum level El
Energy [eV]
junctions
3
2
conduction band edge EC
electron affinity
1
0
Fermi Energy level Ef

valence band edge EV
band gap Eg
1
2
0
50
100
150
200
250
Location [nm]
Figure 2.1: Energy band diagram for a PIN (AlGaAs-GaAs-AlGaAs) diode with reference energy E0 = 4.6165 eV under equilibrium condition
The continuous vacuum level El describes the Potential distribution within the structure. The distance between the vacuum level El and the reference energy E0 is q with
as electromagnetic potential and q as unit charge. In the above described case is
the built-in-potential B because of the equilibrium condition. Electrons can exist with
energy levels within the conduction band or valence band. Each energy level that lies
within the bandgap Eg is a forbidden state and cannot be occupied. The discontinuities
in the conduction band EC and the valence band EV at the junctions occur because of
the different materials, so these junctions are heterojunctions. The material parameter
that changes with respect to location in a homojunction is the doping, whereas at a
junction between different materials more parameters rapidly change, like the electron
affinity or the bandgap Eg [11].
Ef describes the Fermi energy level. This level has a special physical significance. It
describes the highest possible energy state for T = 0 K (but the forbidden zone has still
to be taken into account). Additionally exactly at this level the possibility of occupation
is exactly 1/2 for T > 0 K.
All relations between the relevant energy levels can be described as follows:
El = E0 q ;
EC = E0 q ;
EV = E0 q Eg .
(2.1)
(2.2)
(2.3)
That means that in each energy band diagram are forbidden zones where no electron
can occupy a state. Within each allowed zone there are specific energy states. This fact
is described by the density of states N (E) (see equation 2.22 or 2.23).
After making clear in which energy areas states can be occupied and how dense the
states there are, there is a certain possibility for each state to be occupied. This is
described by Fermi Dirac functions f (E):
f (E, T ) =
1
.

EE
1 + exp kB Tf
(2.4)
In this equation Ef describes the Fermi energy level, kB is the Boltzmann constant,
T temperature and E energy. Things can be made easier by applying the Boltzmann
approximation to the Fermi Dirac functions:

EE
1. f (E, T ) = exp kB Tf for E Ef > 3 kB T

EEf
2. f (E, T ) = 1 exp kB T for E Ef < 3 kB T
To calculate the charge carrier density of electrons (n) or holes (p) within the allowed
bands, following calculation has to be done [10]:
Z
ET
Z
N (E) f (E)dE;
n=
EV
N (E) (1 f (E))dE.
p=
EC
EB
(2.5)
In those equations EC is the bottom conduction band edge, ET the top conduction
band edge, EV the top valence band edge and EB the bottom valence band edge. The
solution varies due to the use of the Boltzmann approximation or Fermi Dirac functions.
Additionally the bottom edge of the valence EB band can be replaced by and the
top edge of the conduction band ET can be replaced by to make the integral more
easily calculable. And for all equations the dilution approximation is made. That means
that there is no interaction between the impurity atoms.
At the end the carrier concentrations can be calculated with the Fermi Dirac function
as follows:

n = NC F1/2

p = NV F1/2
Ef EC
kB T
EV Ef
kB T
= NC F1/2 (n );
(2.6)
= NV F1/2 (p ).
(2.7)
NV and NC are the effective densities of states which are described later, and F1/2 is the
Fermi integral with order 1/2.
If the Boltzmann approximation was applied the following expressions can be used to
calculate the carrier concentrations:

EC Ef
;
n = NC exp
kB T
Ef EV
p = NV exp
kB T

.
(2.8)
Equilibrium Carrier Concentration

By using the Boltzmann approximation equations, the equilibrium carrier concentration
can be given by the following expression [9]:

EC Ef
ni = NC exp
kB T

Ef EV
pi = NV exp
.
kB T
(2.9)
To avoid calculating with the specific band edges EV and EC the law of mass action can be used. This law works under equilibrium conditions. The intrinsic carrier
concentration ni is given by [12]:
n2i

Eg
= ni pi = NC NV exp
;
kB T

p
Eg
.
ni = NC NV exp
2 kB T
(2.10)
(2.11)
Excess Carrier Concentration

Under non equilibrium conditions excess carriers are created and the Fermi energy level
has to be changed to the quasi Fermi energy level each for electrons Ef n and holes Ef p .
So the energy band diagram changes as can be seen in Figure 2.2.
6
5
Energy [eV]
4
3
2
quasi-Fermi-Level Ef p
1
0
quasi-Fermi-Level Ef n
1
2
0
50
100
150
200
250
Location [nm]
Figure 2.2: Energy band diagram for a PIN (AlGaAs-GaAs-AlGaAs) diode with E0 =
4.6165 eV with applied bias V = 0.5 V on the left
By using the Boltzmann approximation, the following expressions can be given for the
excess carrier concentrations

EC Ef n
n = NC exp
kB T
Ef p EV
p = NV exp
kB T

.
(2.12)
To make these equations usable for later calculations, it is necessary to change the
expressions (for derivation see section 7.10)
n = ni exp() n exp(n0 )
(2.13)
p = ni exp() p exp(p0 )
(2.14)
with

kB T
NC
n = 0 +
ln
;
q
q
ni

q n
n = exp
;
kB T

q p
p = exp
;
kB T

kB T
NV
Eg
ln
;
p = + 0 +
q
q
ni
q
q
=
;
kB T
q n
n0 =
;
kB T
q p
p0 =
.
kB T
(2.15)
In those equations, several variables can be found. n and p are band parameters, n
is the normalized quasi Fermi potential, is the electron affinity, 0 is similar to E0
the reference potential, is the normalized potential and n0 and p0 are the normalized
band parameters.
On the other hand by using the Fermi Dirac functions, the following expressions can be
given for the excess carrier concentrations:

Ef n EC
n = NC F1/2
= NC F1/2 (n )
kB T

EV Ef p
p = NV F1/2
= NV F1/2 (p ).
kB T
(2.16)
(2.17)
To make this equations usable for later calculations, it is necessary to change the expressions (for derivation see section 7.11):
p = ni exp() p exp() p ;
(2.18)
n = ni exp() n exp() n .
(2.19)
With
q
;
kB T

q p
p = exp
;
kB T

q n
n = exp
;
kB T
Eg/2 E +
1 NC
0
+
;
= ln
2 NV
kB T
F1/2 (n/p )
n/p =
.
exp(n/p )
=
(2.20)
The difference in those parameters compared to the Boltzmann approximation are that
is the band parameter and n/p can be called degeneracy parameters [9].
Density of States
NC and NV are the so called effective densities of states. Often the band in the E-kDiagram is approximated to be parabolic, so the parabolic approximation can be used
to calculate the effective density of states:

NC,par = 2
2 mn kB T
h2
3/2
NV,par
2 mp kB T
=2
h2
3/2
.
(2.21)
Here mn and mp show the effective masses of electrons and holes and h is the planck
constant. By calculating the effective mass of holes, light and heavy holes have to be
considered. The exact calculation can be found in 7.24.3. To demonstrate the theory,
the methods and the programs in this work, the material system Alx Ga1x As is investigated. A parabolic band cannot be observed, so the parabolic density of states has to
be extended by the expression
15 kB T F3/2 (n )
NC =NC,par 1
4 Eg
F1/2 (n )

15 kB T F3/2 (p )
NV =NV,par 1
4 Eg
F1/2 (p )
(2.22)
(2.23)
with F3/2 () as Fermi Integral of the order 3/2 and F1/2 () as Fermi Integral of the order
1/2.
2.2 Simulation Process Flowchart

The following flowcharts help to get an overview over the calculations. To get the potential and electric field distribution within a semiconductor, one of those processes has to
be followed. Two different iteration schemes can be shown with significant differences.
The first version of an iteration scheme can be found in Figure 2.3.
Figure 2.3: Iteration Scheme 1 to calculate the potential distribution within a Semiconductor
The second version of an iteration scheme can be found in Figure 2.4.
Figure 2.4: Iteration Scheme 2 to calculate the potential distribution within a Semiconductor
The two possible iteration schemes differ mostly in two important points. Whereas
version 1 has a divided built-in-section from the non equilibrium section, in version 2
both have been integrated.
Version 1 calculates the Poisson equation iteratively until it converges, before the overall
convergence is checked and then the bias is increased. Version 2 has only one loop, that
means that the solution of the Boltzmann transport and continuity equations is included
in the Poisson equation loop.
It has turned out that both iteration schemes as well as both used parameter sets which
will be described later, show convergence problems. Those convergence problems depend
strongly on the structure. It seems that the convergence problems become more serious
when the structure contents many regions that are not depletion region. So each specific
structure that has been simulated had an own limit in applied biases.
But even before this limit has been reached, the different iteration schemes create slightly
different solutions.
To see the different results, see section 2.8.1.
2.2.1 Initial Potential and Reference Energy

To calculate the initial potential, the charge neutrality condition at the ohmic contacts
has to be taken into account [8]
(p n + C)|ohm = 0
(2.24)
with C = Nd Na .
To simplify the use of the carrier concentrations, the reference energy E0 has to be
chosen in a way that the Fermi level Ef and, therefore, the Fermi potential lies at zero
under equilibrium conditions. If this is the case, the carrier concentrations (2.19 and
2.18 with Fermi Dirac functions or 2.13 and 2.14 with Boltzmann approximation) can
be used with n = p = 1.

Ef n EC
n = NC exp
k T

B
Ef n (E0a q )
n = NC exp
kB T

n
E0a = Ef n + q + kB T ln
NC

n
E0a = 0 + q + kB T ln
NC

or
10
(2.25)
(2.26)
(2.27)
(2.28)

EV Ef p
p = NV exp
k T
B

(E0b q Eg ) Ef p
p = NV exp
kB T

p
E0b = Ef p + q + + kB T ln
+ Eg
NV

p
E0b = 0 + q + + kB T ln
+ Eg
NV

(2.29)
(2.30)
(2.31)
(2.32)
Due to numerical inaccuracies, both equations 2.28 and 2.32 can be used and the average
of the two solutions can be used as overall reference energy E0 :
E0 =
E0a + Eb0
.
2
(2.33)
The very first iteration in the calculation of the initial potential can be done without
taking the bandparameters n , p or into account:
B = sinh
C
2 ni,par

.
(2.34)
After the first calculation, there are little differences between the use of Boltzmann
approximation or Fermi Dirac functions.
Boltzmann Approximation
To calculate the initial potential, the equations for electron and hole carrier concentration
(equation 2.13, equation 2.14) has to be inserted into the charge neutrality equation
2.24
ni exp() p exp(p0 ) ni exp() n exp(n0 ) + C = 0

exp() p exp(p0 ) exp() n exp(n0 ) =
(2.35)
C
.
ni
(2.36)
By using the above mentioned simplification under equilibrium conditions, the following
equation occurs.
11
C
ni
C
exp(p0 ) exp(B )2 exp(n0 ) = exp(B )
ni
C
exp(n0 ) exp()2
exp(B ) = exp(p0 )
ni
exp(B ) 1 exp(p0 ) exp(B ) 1 exp(n0 ) =
(2.37)
(2.38)
(2.39)
This quadratic equation can be solved in the following way
w
+
y=
2v
r
w 2 u
+
2v
v
(2.40)
with the abbreviations
To avoid the problem that y 0 if

case to the following expression:
u = exp(p0 );
(2.41)
v = exp(n0 );
C
w= ;
ni
y = exp(B ).
(2.42)
u
v

w 2
2v
<<
(2.43)
(2.44)
this equation can be changed in that
u/v
y=
w
2v

w 2
2v
.
+
(2.45)
u
v
Fermi Dirac Functions

If Fermi Dirac functions are used instead, the same steps have to be done with the
additional degeneracy parameters n and p .
Now equations 2.19 and 2.18 as carrier densities have to be set into the neutrality
equation 2.24:
12
ni exp() p exp() p ni exp() n exp() n + C = 0

C
ni
C
exp(B ) 1 exp() p exp(B ) 1 exp() n =
ni
exp() p exp() p exp() n exp() n =
(2.46)
(2.47)
(2.48)
With similar substitutions like have been done above, the same type of equation occurs.
u = exp() p
v = exp() n
C
w=
ni
y = exp(B )
(2.49)
(2.50)
(2.51)
(2.52)
So, the same simplification leads to the same form of equation so that equation 2.40 and
2.45 can be used again.
2.2.2 Poisson Equation

The Poisson Equation is an equation that describes the potential distribution due to a
given space charge distribution. To make it suitable to investigate semiconductor structures, this equation has to be adapted. Here it is shown for the case of homojunctions
and heterojunctions.
Homojunction
In the case of a homojunction, that means with
Equation can be adapted as follows.

x
= 0 and Eg = const. the Poisson
E =

(2.53)
It can be rewritten with E = grad and = q(Nd Na +pn) = q(pn+C) [22].
2 =
q (p n + C)

13
(2.54)
Heterojunction
If heterojunctions are part of the structure, the permittivity can change with respect to
the location as well. This means, that some differences have to be made in the Poisson
Equation [22].
1
q
2 = (p n + C)

(2.55)
( ) = q (p n + C)
(2.56)
2.2.3 Boltzmann Continuity and Transport Equations

To take non equilibrium conditions into account, the Boltzmann transport and continuity
equations have to be considered. Those equations describe the carrier transport effect
due to an applied bias. In this work only the steady state is investigated, that means
all derivations with respect to time equal zero [9].
Jn = q n n n
(2.57)
1
n
= Jn R
t
q
(2.58)
0=
Jp = q p p p
0=
p
1
= Jp R
t
q
(2.59)
(2.60)
Here Jp and Jn describe the current densities of holes and electrons, p and n describe
the hole and electron mobilities and R is the recombination rate.
By deriving the transport equation, both equations can be put to one. This is the
starting point of the solution.
Jn = (q n n n )
Jn = q R
(2.61)
(2.62)
Jp = (q p p p )
Jp = q R
(2.64)
(2.65)
R = (n n n )
(2.63)
R = (p p p )
(2.66)
14
2.2.4 Boundary Conditions

First it has to be mentioned that each value strongly depends on the given reference
energy E0 . Due to the fact that E0 is calculated at the beginning in section 2.2.1 to keep
the calculations and boundary conditions simple, the following boundary conditions can
be described.
n |ohmic = p |ohmic = V
(2.67)
The quasi-Fermi-potentials meet the applied bias at the boundaries of the structure.
R|0 V = 0
(2.68)
Without an applied bias, no recombination or generation occurs.
|ohmic = V + B
(2.69)
If an bias is applied, the electromagnetic potential at the ohmic contacts consists of the
applied bias and the built-in-potential B .
For boundaries that are not defined due to ohmic contacts, the Neumann boundary
condition is used for the potential , and the quasi Fermi potentials n and p :
d
=0
d
n
d
n = 0
d
n
d
p = 0
d
n
(2.70)
(2.71)
(2.72)
(2.73)
n as normal vector on the boundary.

with
2.2.5 Recombination Models

Within the investigated material, several recombination processes take place. The calculated distributions that are shown in this thesis are calculated with the summation of all
presented recombination rates within this section. The descriptions that can be found
in this section, are given for a brief overview. For more detailed information see [21].
15
Shockley-Read-Hall Recombination
Shockley Read Hall recombination is a recombination through defects. This kind of recombination takes place because of the real live conditions of semiconductors. Through
such a defect an energy level in the forbidden zone is added so that electrons can recombine over such an intermediate state. To calculate the recombination rate, the following
expression is given [8] [15]
Rsrh =
n p nl p l
.
p (n + nl ) + n (p + pl )
(2.74)
For a degenerated semiconductor nl and pl are calculated with

q ( + ) ET
nl = ni exp
n
kB T

q ( + ) + ET
p .
pl = ni exp
kB T
(2.75)
(2.76)
The time constants n/p is supposed to be constant.
n/p = 10 ns
(2.77)
The added energy level is calculated with the following equation [9].
ET = EC 0.6 eV
(2.78)
Auger Recombination
This effect describes a process in which an electron in the conduction band recombinates
with a hole in the valence band. The free energy is given to another electron in the
conduction band so that this electron increases in Energy state within the conduction
band. The high energy electron in the conduction band relaxes within this band and
emits its energy as phonon or leaves the structure if it is close to the boundary. Two
electrons and one hole are needed to complete this recombination and it is a non radiating
recombination [10].
Raug = Caug n (n p n2i )
16
(2.79)
The Auger-Coefficient is assumed to be constant.
Caug = 1 1029 cm6/s
(2.80)
In materials with a small band gab, Auger Recombination is negligible. So, in Alx Ga1x As
Auger Recombination can be neglected [9].
Spontaneous Recombination
The spontaneous recombination is a band-to-band recombination, conduction band and
valence band. This kind of recombination is a radiating combination which means that a
photon is emitted. This recombination rate can be calculated by the following equation
[9]
Rsp = Bsp (n p n2i ).
(2.81)
The parameter Bsp is assumed to be constant.
Bsp = 1.52 1010 cm3/s
(2.82)
2.3 Numerical Techniques

In this part of this work, several numerical techniques are used to solve the derived
equations. In this section, the 1D equations are presented, but in Annex 8.1 2D equations
can be found.
2.3.1 Finite Difference Method

The Finite Difference Method is a very classic method to solve partial differential equations numerically [15].
The basic idea is to approximate a value at a specific point xi with respect to several
weighted points in the vicinity as series expansion. For example, the following equation
shows the one dimensional approximation of a second derivative of the function with
a as development coefficient or weight:
17

X

2

(x)
=
wi i .

x2
x=xi
i
(2.83)
By taking three values (1D) into account, that means one on the left and one on the
right of the value to be approximated, and by considering a variable step size, even with
half steps, the following adapted equation can be used [15]:

i+1 i
i1 i
1
i+0.5
+ i0.5
;
(i i ) =
kx,i
hx,i
hx,i1
hx,i + hx,i1
kx,i =
.
2
(2.84)
(2.85)
A description of the used parameters can be found in Figure 2.5.
Figure 2.5: Explanations for the Finite Differences Method approximation scheme in equation 2.84
A 2D version of this graphic and equation can be found in Annex 8.1.
2.3.2 Scharfetter-Gummel-Algorithm
To get a more robust iteration process, the literature [15] suggests to constitute exponential terms with the Scharfetter-Gummel-Algorithm
exp(Ue )i+0.5 =
Ue,i+1 Ue,i
.
exp(Ue,i ) exp(Ue,i+1 )
(2.86)
After introducing the Scharfetter-Gummel-Algorithm, no changes in robustness were obtained. The same, before mentioned and later shown, convergence problems appeared.
18
2.3.3 Averaging and Smoothness

Similar to the Scharfetter-Gummel-Algorithm, the following averaging can be used to
make the iterative calculations more stable. With the following technique the smoothness
can be increased:
1 1
Ri =
2 kx,i

Ri+1 + Ri
Ri1 + Ri
hx,i +
hx,i1 .
2
2
(2.87)
This equation can be compared to the use of splines. A certain amount of noise, e.g.
due to computational problems, can be reduced.
A 2D version of this equation can be found in Annex 8.1.
2.4 Numerical Solution of Poisson and Boltzmann

Equations
2.4.1 Gummel-Algorithm
In the field of Semiconductor Simulation the Gummel-Algorithm is a well known technique to solve the Poisson Equation [15] [16]. Here the equations will be arranged so
that it can be calculated iteravely. So the carrier densities for electrons and holes will
be developed in a Taylor series like it is shown in a general way in the next equation
f (x) =
X
f (n) (x0 )
n=0
n!
(x x0 )n .
(2.88)
From here the value that is going to be calculated can be chosen. There is a difference
in calculating the potential itself or calculating the difference between the particular
solutions of two following iterations
n+1 = n + .
19
(2.89)
Taylor Series of Carrier Densities under Boltzmann Approximation
The development in a Taylor series of the carrier densities, derived in section 2.1 and
expressed in equation 2.13 and 2.14, is shown for holes as example in annex 7.21.
This development ends up in the following equations
pn+1 = pn pn (n+1 n )
nn+1 = nn + nn (n+1 n ).
(2.90)
(2.91)
If instead of is calculated, the equations 2.90 and 2.91 have to be adapted
n+1 = n + .
(2.92)
pn+1 = pn pn
nn+1 = nn + nn .
(2.93)
(2.94)
This results in
Taylor Series of Carrier Densities applying Fermi Dirac Functions

The same calculations can be done for the carrier densities using the Fermi Dirac funcd
tions, see equatin 2.19 and 2.18. Suppose that d
n/p = 0, the solution is exactly the
same. More information about the calculation process can be found in 7.22
pn+1 = pn pn (n+1 n )
nn+1 = nn + nn (n+1 n )
(2.95)
(2.96)
pn+1 = pn pn ()
nn+1 = nn + nn ().
(2.97)
(2.98)
Those equations can be used to make the Poisson Equation 2.56 iteratively calculable

( n+1 ) = q pn+1 nn+1 + C .
(2.99)
When the above mentioned Taylor series of the electron and hole concentration are used
together with the Poisson equation, the following equations occur
20
q
(pn nn ) +
VT
q
n+1
( ) =
(pn nn ) +
VT
( n+1 ) =
q
q
(pn nn )
C (2.100)
VT
VT
q
q
(pn nn ) (n+1 n )
C. (2.101)
VT
VT

Solution for from Poisson Equation
To solve the adapted Poisson Equation, it has to be discretized with the Finite Difference
Method mentioned in equation 2.84:
( ) =
q
q
q
(pn nn ) +
(pn + nn )
C ( n ).
VT
VT
VT
(2.102)
For the derivation that leads to the following discretized and calculable equation, see
annex 7.12.

i+0.5
i+1
+
kx,i hx,i

i+0.5
i0.5
q
n
n
i
(pi + ni ) +
kx,i hx,i kx,i hx,i1 VT

i0.5
i1
=
kx,i hx,i1

ni+1 ni
ni1 ni
q
q
1
n
n
(pi ni )
Ci
i+0.5
+ i0.5
VT
VT
kx,i
hx,i
hx,i1
(2.103)

Solution for from Poisson Equation
To solve the Poisson Equation for the Potential itself, equation 2.101 has to be linearized, again with the Finite Difference Method shown in equation 2.84.
( n+1 ) =
q
q
q
(pn nn ) +
(pn nn ) (n+1 n )
C
VT
VT
VT
21
(2.104)
For the derivation that leads to the following discretized and calculable equation, see
annex 7.13.

i+0.5
+
kx,i hx,i

i+0.5
i0.5
q
n+1
n
n
i
(pi + ni ) +
kx,i hx,i kx,i hx,i1 VT

i0.5
n+1
i1
=
kx,i hx,i1
q
q
q
(pni nni )
(pni + nni ) ni
Ci
VT
VT
VT
n+1
i+1
(2.105)

Solution for n from Boltzmann Continuity and Transport Equation
The equations that have been derived in section 2.2.3 have to be solved.
R = (n n n )
(2.106)
To have a look on the step by step calculation see annex 7.14 for applied Boltzmann
approximation or 7.15 for equations including the Fermi Dirac function.
R
= (n exp(Ue ) n )
VT
(2.107)
In this equation, R is the recombination rate, VT the thermal voltage, n = ni n , the

product of the intrinsic carrier concentration and the electron mobility, and Ue = +n0 if
the Boltzmann approximation is applied, otherwise, so including Fermi Dirac functions,
Ue = + + ln(n ).
Annex 7.16 shows the derivation of the following equation.
Method, presented in equation 2.84 is used.
22
The Finite Difference
kx,i
=
VT

n,i+0.5 exp(Ue )n,i+0.5
n,i+1
+
hx,i

n,i+0.5 exp(Ue )n,i+0.5 n,i0.5 exp(Ue )n,i0.5
+
n,i
hx,i
hx,i1

n,i0.5 exp(Ue )n,i0.5
n,i1
hx,i1
Ri
(2.108)
At this point The Scharfetter-Gummel-Algorithm (2.86) can be additionally applied to

exp(Ue ) and equation 2.87 can be applied to Ri .
In the next section the same steps are done to solve the equation for holes, derived in
section 2.2.3.
Solution for p from Boltzmann Continuity and Transport Equation
R = (p p p )
(2.109)
For having a closer look on the derivation under Boltzmann approximation, see annex
7.17 and including Fermi Dirac functions, see 7.18.
R
= (p exp(Up ) p )
VT
(2.110)
In this equation, similar to the definitions in the solution for n in the previous section,
p = ni p and Up depends on the used set of functions, Boltzmann approximation
or Fermi Dirac functions. Up = + p0 for Boltzmann approximation, and Up =
+ ln(p ) for Fermi Dirac functions.
The derivation of the following equation can be found in annex 7.19.
kx,i
=
VT

p,i+0.5 exp(Up )p,i+0.5
p,i+1
+
hx,i

p,i+0.5 exp(Up )p,i+0.5 p,i0.5 exp(Up )p,i0.5
+
p,i
hx,i
hx,i1

p,i0.5 exp(Up )p,i0.5
p,i1
hx,i1
Ri
23
(2.111)
Here, again the Scharfetter-Gummel-Algorithm (equation 2.86) can be applied on exp(Up )
and Ri can be averaged like in equation 2.87.
Equation System Solution
Each equation shown in this section ends up in an equation of the form
[A]
x = b,
(2.112)
where
x is the vector of unknowns and b can be called excitation vector.
To solve each equation system, the following simple operation has to be carried out.
x = [A]1 b
(2.113)
Some problems that can occur due to different orders of values within matrix [A] can
be avoided with techniques shown in section 2.5.
2.5 Matrix Equilibration

It is necessary to equilibrate the matrices because matrices can be close to singular if
the order of the values differs too much. This fact leads to problems in inverting the
matrices.
To equalize the values in one row of the solution matrices, different methods of equilibration can be applied [2].
So, one of the following equilibration schemes can be used.
[D]1 [A]
x = [D]1 b
(2.114)
1
1
1
1
x = [D] /2 b .
[D] /2 [A][D] /2 [D] /2
(2.115)
or
The coefficient matrix [A] is going to be equilized and matrix [D] is a diagonal matrix
that contains the absolute sum of each row of matrix [A]. Sometimes it is also usable
not to fill [D] with the absolute sum but with the mean value of each row of [A].
24
2.6 Material Parameters and Specific Equations

All information regarding to the calculation of Fermi integrals, bandgap Eg , electron
affinity , electron and hole mass me and mh , permittivity r and the electron and hole
mobility n and p for AlGaAs can be found in annex 7.24.
2.7 Convergence Behaviour

As already mentioned, the convergence behaviour of the calculated normalized potential
distribution strongly depends on the simulated structure. It seemed to depend on
each parameter, the dimensions, the number of points, the doping and the fraction of
Aluminium. Choosing different calculated parameters, like or , or choosing different
iteration schemes did not change this behaviour.
There are two obviouse convergence behaviours that could be obtained: On the one
hand the preferred convergence behaviour, which means that the difference between two
serial solutions converges against zero, and on the other hand the worst convergence behaviour, which means that the calculation does not converge against any value. Beneath
those, other behaviours have been noticed. Those behaviours can be classified into three
categories.
The first convergence behaviour shows that the solution converges against zero, but in
a wavy line, see Figure 2.6.
6
10
10
n+1
ni
i
10
10
10
10
10
10
10
20
30
40
50
60
70
80
number of iteration
Figure 2.6: Wavy line as convergence behaviour

The second convergence behaviour that could be obtained shows in a certain period
within the iteration process (see iteration 10 to 40 in Figure 2.7) a trend to a second
solution.
25
10
10
n+1
ni
i
10
10
10
10
10
10
20
30
40
50
60
70
80
90
number of iteration
Figure 2.7: Trend to second solution as convergence behaviour

The third convergence behaviour that could be obtained shows an alternating result
between exactly two solutions, therefore the difference between two serial solutions converges not against zero but against a certain value. See Figure 2.8. An example setup
discretization combination that causes such a behaviour can be found in Annex 7.24.3.
5
10
10
n+1
ni
i
10
10
10
20
40
60
80
100
120
number of iteration
Figure 2.8: Alternating solution as convergence behaviour

For the simulation results, that are shown as examples in this work, structures were
found that converge against one specific solution.
2.8 Simulation Results

For the following sections 2.8.1 and 2.8.2 a 1D PIN-structure is taken. It has a doping
of 1 1024 m3 in the p as well as the n area. The junctions are pointed out with dotted
26
red lines. The material that is used is Al0.33 Ga0.67 As GaAs Al0.33 Ga0.67 As. The
simulation is done with 1000 discretization points with a fixed step size. The potential
distribution with an applied bias of 0.4 V at the left side of the structure is shown in
Figure 2.9.
Potential distribution
1
0.5
[V]
0.5
1.5
0
50
100
150
200
250
Location [nm]
Figure 2.9: Potential Distribution for a PIN structure with the materials AlGaAs-GaAsAlGaAs. 0.4 V is applied on left side - Iteration Scheme 1
2.8.1 Difference due to iteration schemes

As described in section 2.2 the order of calculating Poisson equation and Boltzmann
transport and continuity Equations can be done in different ways. Two possible flowcharts
that show the most significant differences are also shown in section 2.2. To see how big
the results differ, the following simulation was done.
Difference between by using different iteration schemes
10
10
10
|1 2 |
no.of points
[mV]
10
10
10
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
applied bias [V]
Figure 2.10: Difference in potential distribution between the two shown iteration schemes
2.3 and 2.4
It can be obtained that the absolute difference seems to stay constant up to a certain
value but then starts to increase to a value at 0.9 V of 0.0476 mV
27
Due to the same bias limit due to convergence problems, it can be said that the convergence problem at a certain point is not because of a specific iteration scheme.
The noisy shape occurs due to the same stop criterion in both simulations, but it cannot
be predicted how close the last calculated error lies to this value.
The maximum allowed error between two following iteration solutions was chosen to
be
X

ni n1 < number of points 1 106
i
(2.116)
similar to the suggested value by [6].
2.8.2 Difference due to chosen variable or

As described in section 2.4 the Poisson Equation can be solved with respect to or with
respect to . With the above mentioned PIN-Structure the differences in the results
are shown in this section. The potential distribution can be seen in Figure 2.9. All the
results are of that shape but with small differences as can be seen in Figure 2.11.
Difference between chosen variable or
10
|1 2 |
no.of points
[mV]
10
10
10
10
10
10
12
10
0.1
0.2
0.3
0.4
0.5
0.6
0.7
0.8
0.9
applied bias [V]
Figure 2.11: Difference in potential distribution between the two shown results created by
calculating or
At this point it can be said that the result does not only depend on the chosen iteration
scheme but it depends also on the chosen variable or . Additionally it strongly
depends on the applied bias. Whereas the difference is negligible at small applied biases,
the difference increases immensely as the bias becomes higher. At an applied bias of
0.9 V the relative difference becomes 0.0093 mV.
Because of the same bias limit due to convergence problems, it can be said that the
convergence problem at a certain point is not because of a specific parameter set.
28
Again the noisy shape occurs due to the same stop criterion in both simulations, but it
can not be predicted how close the last calculated error lies to this value.
2.8.3 Resonant Tunneling Diode

The Resonant Tunneling Diode (RTD) is a quantum device that has been investigated
intensively with many different approaches. Although a quantum device should not be
simulated with the semi-classical approach using Boltzmann transport and continuity
equations the results given by the models derived in this work can be used to benchmark the programs and to make interesting comparisons to the quantum mechanical
approach.
The simulated structure is as described in the following table. A fixed step size is used,
here with 1000 discretization points.
dimensions [nm]
n-doping [m3 ]
material Alx Ga1x As
50
1e24
0
10
5e21
0
5
0
0.33
5
0
0
5
0
0.33
10
5e21
0
50
1e24
0
0.4
conduction band EC [eV]
0.35
0.3
0.25
0.2
0.15
0.1
0.05
0
0.05
0
20
40
60
80
100
120
140
Location [nm]
Figure 2.12: Conduction band of the simulated RTD without any bias with reference
energy E0 = 4.7271 eV
29
x 10
electric field [V/m]
3
2
1
0
1
2
3
4
5
0
20
40
60
80
100
120
140
Location [nm]
Figure 2.13: Electric field distribution of the simulated RTD without any bias with reference energy E0 = 4.7271 eV
0.69
potential [V]
0.68
0.67
0.66
0.65
0.64
0.63
0
20
40
60
80
100
120
140
Location [nm]
Figure 2.14: Potential distribution of the simulated RTD without any bias with reference
30
25
10
carrier concentrations [m3 ]
electrons
holes
20
10
15
10
10
10
10
10
20
40
60
80
100
120
140
Location [nm]
Figure 2.15: Carrier concentrations of the simulated RTD without any bias with reference
Figures 2.12 to 2.15 show the characteristic properties under equilibrium conditions.
The following figures will show the same pictures under non equilibrium conditions, so
with an applied bias on the left side V = 0.22 V as it is shown in [16].
0.6
conduction band EC [eV]
0.5
0.4
0.3
0.2
0.1
0.1
0
20
40
60
80
100
120
140
Location [nm]
Figure 2.16: Conduction band of the simulated RTD with an applied bias on the left side
V = 0.22 V and with reference energy E0 = 4.7271 eV
31
x 10
electric field [V/m]
10
0
20
40
60
80
100
120
140
Location [nm]
Figure 2.17: Electric field distribution of the simulated RTD with an applied bias on the
left side V = 0.22 V and with reference energy E0 = 4.7271 eV
0.75
potential [V]
0.7
0.65
0.6
0.55
0.5
0.45
0.4
0
20
40
60
80
100
120
140
Location [nm]
Figure 2.18: Potential distribution of the simulated RTD with an applied bias on the left
side V = 0.22 V and with reference energy E0 = 4.7271 eV
32
25
10
electrons
holes
carrier concentrations [m3 ]
20
10
15
10
10
10
10
10
10
20
40
60
80
100
120
140
Location [nm]
Figure 2.19: Carrier concentrations of the simulated RTD with an applied bias on the left
Due to the applied bias, a carrier transport happens. Additionally recombination happens as can be seen in Figure 2.20.
9
recombination rate R [m3 /s]
x 10
Auger
Spontaneous
SRH
Total
0.8
0.6
0.4
0.2
0
0.2
0.4
0.6
0.8
1
0
20
40
60
80
100
120
140
Location [nm]
Figure 2.20: Recombination rate of the simulated RTD with an applied bias on the left
The results that can be compared to the above shown are taken from [16] and [23].
The approaches that are used to model the RTD in those papers and dissertations are
the Wigner equation, the nonequilibrium Green function theory and the Schrodinger
equation approach [16].
By comparing the above shown results with the one found by Pinaud [16], shown in
annex 7.1, it can be said that the conduction band shape does not show huge differences.
The discontinuities are displayed in the same way as well as the special characteristics
33
around the junctions. The most significant difference can be found in the electron
and hole concentrations. Since the semi-classical approach shows kind of discontinuities
similar to the conduction and valence band, the quantum mechanical approach has more
smooth distributions.
But since the results for the electric field distributions show such low difference, even the
approach used in this work can be utilized to calculate the changes in refractive index
due to the applied electric field.
2.9 Conclusion of Semiconductor-Modelling

To model the electron and hole densities, the whole band structure, density of states
and Fermi Dirac functions have been considered. Simplification, due to the Boltzmann
approximation has also been presented. Under non-equilibrium conditions, the concept
of quasi Fermi levels has also been introduced. The potential distribution has been calculated through solving the Poisson equation, utilising a Gummel algorithm and a finite
differences approach. Under non-equilibrium conditions, excess carrier concentrations
have been calculated by solving the Boltzmann transport and continuity equations with
a finite differences approach. All calculations have been made with the assumption of a
steady state.
The influence of different parameter sets ( and ) has been investigated, and the
influence of different iteration schemes has also been demonstrated. The result in this
circumstate is that the difference between solutions strongly depend on the applied bias,
but increases with an increasing bias. This is valid for both the use of different parameter
sets and iteration schemes. In addition to these findings, several obtained convergence
behaviours have been presented. The unexpected beneath a good convergence and no
convergence are: wavy line, trend to a second solution and alternating solutions.
The solutions of device simulations, such as the RTD, have been considered in regard
to already published solutions. This concludes, that the solutions for the energy band
diagram and thus for the potential distributions are very similar. However, the carrier
concentrations show significant differences. This is due to the Boltzmann transport and
continuity equations, used in this work, which are not appropriate to show the effect of
quantum wells or general quantum structures.
34
3 Modelling of the Dielectric Function

All equations and explanations given in this chapter are only to describe the implementation for the shown examples. Further details can be found in [8], [3] and [4].
3.1 Carrier-Induced Change

A change in refractive index can happen due to carrier concentration. All presented
effects in this chapter have an effect on the absorption coefficient of the material.
However, in this work, only the lossless case is considered. Anyway, a change of the
imaginary part of the refractive index is accompanied by a change of the real part of
the refractive index. This relation can be described by the Kramers-Kronig-Relation for
= r ji [8]
Z
2
i (
)
r () = 1 P
d
2
0
Z
2
r (
)
i () =
P
d
2
0
(3.1)
(3.2)
with P as Cauchy principal value with
Z
P
Z
= lim
a0
+
0

.
(3.3)
+a
All effects, that are presented in this section, and all equations are oriented towards the
work from B.R. Bennett, R.A. Soref and J.A. Del Alamo [3].
35
3.1.1 Bandfilling (Burstein-Moss Effect)

Considering an n-doped material with a low bandgap the conduction band can easily
be filled with electrons. When all lower states in the conduction band are occupied, the
amount of energy that is needed for an electron in the valence band to change into the
conduction band has to be higher. That means that from this point only less photons
can be absorbed and with the change of loss, a change of the refractive index occurs.
This effect happens similarly to holes in an p-doped semiconductor.
The change of the refractive index n can be calculated with the equation
~c
P
n(E) =
(E)
dE.
E 2 E 2
(3.4)
The change of the attenuation constant can be calculated with
= 0 [fv (E) fc (E) 1] .
(3.5)
The functions fv (E) and fc (E) are Fermi distributions, which can be calculated with
fv (E) =
1 + exp
me
me +mp
Eg E
kB T
fc (E) =
1 + exp
mp
me +mp
EEg
kB T
(3.6)
.
(3.7)
Ef pEv
kB T
Ef n Ec
kB T
Those equations calculate the possibilities that a hole or an electron occupies a state in
the regarding energy band.
The absorption coefficient for the undisturbed material 0 can be calculated with

0 (E) =
Chh/E
p
p
E Eg + Clh/E E Eg forE Eg
forE < Eg .
The parameters Chh and Clh can be found in [3] and assumed to be for GaAS Chh =
1.5 1012 /cm/s1/2 and Clh = 7.8 1011 /cm/s1/2 . Equation 3.4 can be solved with an
numerical integration, called Simpson integration [20].
36
3.1.2 Bandgap Shrinkage

If many carriers are induced into a material, all lower states in the conduction band will
be occupied. This high density can lead to an overlap of the electrons wave functions
so that an electron gas occurs. By considering on the one hand the Coulomb forces and
on the other hand the electrons spins, the energy of the electrons will be reduced. The
reverse effect happens for the holes that occupy the higher states in the valence band [3].
This means that the conduction band edge will be lowered and the valence band edge
will be lifted, which leads to a different band gap [3]

Eg =
q
2 0 s
1/3
3
1
/3
(3.8)
with s as static permittivity and as carrier density.

It was found that this effect only has a significant contribution if carrier densities
are higher than a specific critical density cr . This density is assumed to be cr =
7 1016 cm3 [3] for n-GaAs. Due to the larger effective mass of holes, the critical
density must be higher as well.
The resulting change in effective index can be calculated with
s
s
"

#
p
1E
E
E
A
1
H
r = 2 Eg + Eg 2 1 +
E
Eg
Eg + Eg
Eg + Eg
s
s
(3.9)
"
#

A p
E
E
1E
1
H
2 Eg 2 1 +
E
Eg
Eg
Eg
with E = h as photon energy and H as Hamilton operator

H(z) =
1,
0,
for z 0
for z < 0.
Factor A consists several constants and can be calculated as follows
A(x) =
2 + 20 x,
for x 0.48
4.96 + 34.5 x, for 0.48 < x 0.6
29.26 + 75 x, for 0.6 < x.
(3.10)
The change in refractive index n can be calculated by considering = r i =

2 n n or by neglecting the imaginary part r = 2 n n.
37
3.1.3 Free Carrier Absorption (Plasma Effect)

It is possible that a free carrier absorbs a photon, therefore gets a higher energy state.
The change in the refractive index can be calculated with the equation [8]
~2 q 2
n(E, n, p) =
2 0 n0 E 2
n
p
+
me mp

(3.11)
with n and p as electron and hole distribution and E as photon energy.
3.2 Electric-Field-Induced Change

3.2.1 Pockels and Kerr Effect
The derivation of the electro-optic coefficients shown in this work is created close to
[19].
The refractive index is one of the most significant optical properties of materials. But
there is no need for this quantity to stay constant under all conditions. Some materials
change their refractive index due to applied electric fields. Those materials are called
electro-optic materials.
The linear change in refractive index with electric field is called Pockels effect and the
non-linear change in refractive index with electric field is called Kerr effect.
To calculate those changes in an easy way, electro-optic coefficients have been introduced.
To show how those parameters came up, the refractive index has to be developed in a
Taylor series first

2

1
d
d

n(E)
n(E)
n(E) = n(0) +
E+
E 2.

2
dE
2
dE
E=0
E=0
This expression can be adapted with a1 =
d
n(E)E=0
dE
and a2 =
1
n(E) = n(0) + a1 E + a2 E 2 .
2
New coefficients r = 2 a1/n3 and s = a2/n3 can be introduced
38
(3.12)

d2
n(E)
dE 2
to
E=0
(3.13)
1
1
n(E) = n(0) rn3 E sn3 E 2 .
2
2
(3.14)
By introducing the relative permittivity r = /0 = 1/n2 and considering an incremental

change of the permittivity the following equations occur
d
r n
dn

2
1 3
1 3
2
r = 3 rn E sn E
n
2
2
2
r = r E + s E .
r =
(3.15)
(3.16)
(3.17)
This is the difference in the undisturbed permittivity r . The whole equation is then
r = r (0) + r
r = r (0) + r E + s E 2 .
(3.18)
(3.19)
In this equations, the parameters r and s describe the electro-optic effect. Because r
describes the linear change it is also called Pockels coefficient and because s describes
the nonlinear change it is also called Kerr coefficient [19].
3.2.2 Electro-Optic Tensor of AlGaAs

Equations and explanations shown in this section are strongly influenced by [8].
Materials like GaAs and InP cannot be treated as isotropic materials if the Pockels effect
is considered. An applied electric field to those materials causes an anisotropy, so the
scalar permittivity changes to a tensor:
x,x x,y x,z

= y,x y,y y,z .
z,x z,y z,z
(3.20)
In the case of anisotropic material, each combination is theoretically possible, as long as

the tensor is symmetric.
The anisotropy of materials from the sphalerite group can be described by the equation
39
x02 + y 02 + z 02
=1
n20
(3.21)
with x0 , y 0 and z 0 parallel to the crystal axis a, b, c. n0 describes the undisturbed refractive
index.
The change in refractive index due to an applied electric field can be calculated with the
equation

1
1
1
x02 + y 02 + z 02
02
02
+ 2 x + 2 y + 2 z 02 +
n20
n 1
n 2
n 3

1
1
1
2 2 y 0 z 0 + 2 2 x0 z 0 + 2 2 x0 y 0 = 1.
n 4
n 5
n 6
(3.22)
Anisotropic material can also be described by the index ellipsoid [7].
Bi,j xi xj = 1
(3.23)
with
Bi,j =
1
1
= 2 .
i,j
ni,j
(3.24)
An example of an index ellipsoid with an ordinary axis (no ) and an extraordinary axis
(ne ) can be found in Figure 3.2.2. Here a uniaxial system is displayed with axes, that
are named x-axis and y-axis, the light propagation is parallel to the wave vector k , and
the effective index nef f depends on the rotation angle .
Figure 3.1: Index ellipsoid that can be used to described anisotropic properties [14]
40

By considering the equation, that has been derived in the previous section (equation
3.17) and neglecting the Kerr effect, the following equation can be used to calculate the
change in refractive index:
Bi = ri,j Ej
(i = 1, 2, 3, 4, 5, 6; j = 1, 2, 3)
(3.25)
There is no need for i to contain all 9 values because of the tensor symmetry.
Bxx Bxy Bxz

B1 B6 B5
Byx Byy Byz = B6 B2 B4 .
Bzx Bzy Bzz
B5 B4 B3
(3.26)
The following expression can be used to calculate the change due to electric field.

B1
r11
B2 r21

B3 r31

B4 = r41

B5 r51
B6
r61
r12
r22
r32
r42
r52
r62
r13
r23
E1
r33
E2
r43
E3
r53
r63
(3.27)
The opto-electronic tensor r depends on the crystal structure. There are 21 non centrosymmetric point groups. They show anisotropic changes in refractive index due to
electric fields.
Materials like GaAs and InP only have nonzero values for r41 , r52 and r63 . Values for
AlGaAS/GaAs can be found in [7] and [8]
r41 = r52 = r63 1.72 pm V1 .
(3.28)

Taking all those facts into account, and considering the fact that n12 = r41 E can be
changed to n = n3 r41 E2 if |r41 E| n2 , the following tensor can be created:
nx ,y ,z
0
n30 r41 Ez0/2 n30 r41 Ey0/2
0
n30 r41 Ex0/2
= n30 r41 Ez0/2
n30 r41 Ey0/2 n30 r41 Ex0/2
0
41
(3.29)

Due to the still rotated axis y 0 and z 0 , the field has to be /4 rotated. Similarly, the
tensor has to be rotated as well.
Now the difference in refractive index can be described in the principal axis system
0
0
n30 r41 Ey/2
0
= n30 r41 Ey/2 n30 r41 Ex/2
3
0
0
n0 r41 Ex/2
nx,y,z
(3.30)
for light travelling in the [111] direction

and
nx,y,z = n30 r41 Ey/2

0
0
n30 r41 Ey/2
n30 r41 Ex/2

0
3
E
0
n0 r41 x/2
(3.31)
for light travelling in the [110] direction [9].

In this work, only 2D device structures are simulated. This means that the structure
theoretically is vasted to infinity in the direction of light propagation, thus z-direction.
Therefore, the z-component is not considered in the previous equations.
3.3 Conclusion of Modelling of the Dielectric Function

The effects taken into account to model the refractive index, are based on carrier concentrations and electric field distributions. Bandfilling, bandgap shrinkage and free carrier
absorption alter the refractive index due to carrier concentrations, but the refractive
index remains isotropic. The Pockels effect causes an anisotropy in the material due to
the applied electric field. As the mode analysis was done for the lossless case, the change
in the imaginary part of the refractive index was neglected, but used to calculate the
real part (Kramers Kronig relation).
42
4 Mode-Analysis
4.1 Vector-Formulation
In 1956 A.D. Berk found a variational expression created from the two curl Maxwell
equations, that are used for the wave equation [5]. This vector formulation is suitable to
include anisotropic material parameters as well as vectorial solutions for electromagnetic
wave propagation. In this case this is used as a H-field-formulation to avoid implementing
boundary conditions regarding to changing permittivities . This is a way to calculate
the effective index nef f or wave propagation constant numerically [5]:
R
2
( H ) 1 ( H ) d
.
R
H
H d
(4.1)
Some changes can be applied to this equation by using = 0 r , = 0 r , 0 0 = 1/c20

and k0 = /c0
R
k02
( H ) 1
r ( H ) d
.
R
H
r H d
(4.2)
d is used to replace dxdy, and the integral that has to be calculated, is used for a
triangle area. This will be shown in more detail later in this section. This section will
mainly focus on the solution of this vector formulation with the help of the finite element
method (FEM).
4.2 Finite Element Method

The finite element method (FEM) is a technique to solve partial differential equations
numerically. At the very beginning it was mostly used in e.g. civil engineering, but it
can also be used to get solutions for different waveguide problems. In this work, it is
used to solve the above described vector-formulation. The following sections will explain
everything that is needed for this work, but for further information, see [17].
43
4 Mode-Analysis
4.2.1 Basic Idea

The main idea behind the finite element method is very similar to the already presented
idea of the finite difference method in the previous section of this work. One point
is approximated with weighted points in its vicinity. This can be expressed with the
following development approach:
(x, y) =
n
X
Ni (x, y)i .
(4.3)
From this point the so called shape functions Ni (x, y) will be Ni and the node value
(x, y) will be . Additionally n = 3 which means that this work will only use first
order elements (triangles with 3 nodes, therefore with 3 shape functions)

= N1 1 + N2 2 + N3 3 = N1 N2

1
N3 2 .
3
(4.4)
From this point it will be assumed that the node values can be linearly approximated
with

x
= ax + by + c = a b c y .
1
(4.5)
There are some boundary conditions that have to be fulfilled as well. At any point inside
a described triangle the sum of the shape functions equal 1 and obviously, on the nodes,
only one shape function/weight can be taken into account (equals 1) because the exact
value is known. This fact can be expressed with the following equations
n
X
Ni (x, y) = 1;
(4.6)
(xi , yi ) = i .
(4.7)
To calculate those shape functions, equation 4.4 and equation 4.5 can be equated

x

1
a b c y = N1 N2 N3 2 .
1
3
44
(4.8)
4 Mode-Analysis
If the geometric coordinates of the nodes are considered, the coefficients a, b and c can
be calculated and can be replaced in the equation above

1
a
x1 y 1 1
1
b = x2 y2 1 2 ;
c
x3 y 3 1
3
(4.9)
1

1

x1 y 1 1

1
x y 1 x2 y2 1 2 = N1 N2 N3 2 .
x3 y 3 1
3
3
(4.10)
By calculating the inverse matrix and solving the matrix multiplications, a point can be
reached, where a coefficient-comparison gives the shape-functions.
[M ]1
1
y2 y3
y3 y1
y1 y2
x1 y 1 1
1
x3 x2
x1 x3
x2 x1 (4.11)
= x2 y2 1 =
det([M ])
x2 y3 y2 x3 y1 x3 x1 y3 x1 y2 y1 x2
x3 y 3 1

1
y
y
y
y
y
y
2
3
3
1
1
2

1
x y 1 x3 x2
x1 x3
x2 x1 2 =
det([M ])
3
x2 y3 y2 x3 y1 x3 x1 y3 x1 y2 y1 x2

1
N1 N2 N3 2
3
(4.12)
(y
y
)x
+
(x
x
)y
+
(x
y
y
x
)
2
3
3
2
2
3
2
3

1
1 2 3 (y3 y1 )x + (x1 x3 )y + (y1 x3 x1 y3 ) =
det([M ])
(y1 y2 )x + (x2 x1 )y + (x1 y2 y1 x2 )

N1
1 2 3 N2
N3
Those coefficient comparisons lead to the shape function equations
45
(4.13)
4 Mode-Analysis
1
[(y2 y3 )x + (x3 x2 )y + (x2 y3 y2 x3 )];
det([M ])
1
N2 =
[(y3 y1 )x + (x1 x3 )y + (y1 x3 x1 y3 )];
det([M ])
1
N3 =
[(y1 y2 )x + (x2 x1 )y + (x1 y2 y1 x2 )].
det([M ])
N1 =
(4.14)
(4.15)
(4.16)
Considering the calculation routine for an triangle that is used for this kind of finite
element formulation, the shape functions can be written in a different way
x1 y1 1
1
1
Ae = det x2 y2 1 = det([M ]).
2
2
x3 y3 1
(4.17)
Therefore,
1
[(y2 y3 )x + (x3 x2 )y + (x2 y3 y2 x3 )];
2Ae
1
[(y3 y1 )x + (x1 x3 )y + (y1 x3 x1 y3 )];
N2 =
2Ae
1
[(y1 y2 )x + (x2 x1 )y + (x1 y2 y1 x2 )];
N3 =
2Ae
N1 =
(4.18)
(4.19)
(4.20)
From this point, the shape function coefficients are written in a short form
N1 = N1 = a1 + a2 x + a3 y,
N2 = N2 = a4 + a5 x + a6 y,
N3 = N3 = a7 + a8 x + a9 y,
(4.21)
(4.22)
(4.23)
with
a1 = 1/2Ae (y2 y3 ); a2 = 1/2Ae (x3 x2 ); a3 = 1/2Ae (x2 y3 y2 x3 );

a4 = 1/2Ae (y3 y1 ); a5 = 1/2Ae (x1 x3 ); a6 = 1/2Ae (y1 x3 x1 y3 );
a7 = 1/2Ae (y1 y2 ); a8 = 1/2Ae (x2 x1 ); a9 = 1/2Ae (x1 y2 y1 x2 ).
With this information, it is possible to approximate the field within an triangle if the
node values are known
46
4 Mode-Analysis
(x, y) = N1 (x, y)1 + N2 (x, y)2 + N3 (x, y)3

1
= N1 (x, y) N2 (x, y) N3 (x, y) 2 .
3
(4.24)
This was the basic idea of the finite element method. In the next part of this work, this
method is applied on the vector formulation, so e.g. the node values become the H-field
values.
4.2.2 Vector-Formulation Solution

When the vector formulation is considered, Hx , Hy and Hz field values are calculated.
The vector formulation shown in equation 4.2 contains the H-field as continuous function
of x and y
Hx (x, y)
H = H (x, y) = Hy (x, y) .
Hz (x, y)
(4.25)
To apply the idea of the finite element method shown before, the continuous H-field
function has to be discretised like shown in equation 4.24. The index e means that those
values are regarded only to one element, that means one triangle, three nodes, three
shape functions and nine field values
Hx (x, y)
[ H (x, y)]e = Hy (x, y) = [N ]{ H }e .

Hz (x, y)
(4.26)
After applying this discretization on the vector formulation, the following equation occurs
R
k02
( [N ]{ H }e ) r 1 ( [N ]{ H }e ) d
.
R
([N
]{
H
}
)
[N
]{
H
}
d
e
r
e
By replacing the cross product by a matrix multiplication
47
(4.27)
4 Mode-Analysis
[ H ]e =
x

y
0 z
Hx (x, y)
y

0 x
[N ]{ H }e = [Q]{ H }e ,
Hy (x, y) = [N ]{ H }e = z
Hz (x, y)
0
y
x
(4.28)
the following simplifications can be made
([Q]{ H }e ) r 1 ([Q]{ H }e ) d
= R
.
([N
]{
H
}
)
[N
]{
H
}
d
e
r
e
k02
(4.29)
Further simplifications can be made with ([Q]{ H }e ) = { H }e [Q] and ([N ]{ H }e ) =
{ H }e [N ] :
{ H }e [Q] r 1 [Q]{ H }e d
= R
.

{
H
}
[N
]
[N
]{
H
}
d
r
e
e
k02
(4.30)
By assuming that { H }e is a real vector and [N ] is a real matrix and by making some
changes, it can be written as follows
Z
Je =
{ H }Te [Q] r 1 [Q]{ H }e d k02
{ H }Te [N ]T r [N ]{ H }e d.
(4.31)
Je describes the numerical error that occurs due to the discretization.

P
To minimize the overall numerical error J = ne=1 Je , the following operation has to be
done
Je = 0
{ H }e
(4.32)
For the composition of the global matrices, see section 4.2.5. But before this point it is
necessary to have a look at the element eigenvalue equations that will occur after some
calculations and transformations.
48
4 Mode-Analysis
{ H }e
Z
{ H }Te [Q] r 1 [Q]{ H }e d k02
T
{ H }e [N ] r [N ]{ H }e d = 0.
(4.33)
This equation can be divided into two parts that can be solved individually as can be
seen below:
{ H }Te [Q] r 1 [Q]{ H }e d
{ H }e
Z

[Q] r 1 [Q] d { H }e
{ H }e
{ H }e

{ H }e [A]e { H }e
{ H }e
2{ H }Te [A]e
2[A]e { H }e ,
(4.34)
{ H }Te [N ]T r [N ]{ H }e d
{ H }e
Z

[N ]T r [N ] d { H }e
{ H }e
{ H }e

{ H }e [B]e { H }e
{ H }e
2{ H }Te [B]e
2[B]e { H }e
(4.35)
and
After those steps, the following equation remains
2[A]e { H }e k02 2[B]e { H }e = 0.
(4.36)
Suppose that [A]e and [B]e are symmetric real matrices, the equation to be solved is
then:
49
4 Mode-Analysis
[A]e { H }e k02 [B]e { H }e = 0
(4.37)
with the element matrices for the isotropic case
[A]e = r
[Q] [Q] d ;
(4.38)
[N ]T [N ] d ,
(4.39)
[B]e = r
or for the anisotropic case with r as tensor

Z
[A]e =
[Q] r 1 [Q] d ;
(4.40)
[N ]T r [N ] d.
(4.41)
Z
[B]e =
From this point it is supposed that the { H }e has the following structure
Hx1
Hy1
Hz1
Hx2
{ H }e =
Hy2 .
Hz2
Hx3
Hy3
Hz3
(4.42)
This means, that the first three elements describe H-field in x,y and z direction at the
first node, the second three elements describe the H-field in x,y and z direction at the
second node and the third three elements describe the H-field in x, y and z direction at
the third node.
Then the form of [Q] and [N ] can be given
0
z N1 y N1
0
z N2 y N2
0
z N3 y N3
0
x N1 z N2
0
x N2 z N3
0
x N3
[Q] = z N1
y N1 x N1
0
y N2 x N2
0
y N3 x N3
0
(4.43)
50
4 Mode-Analysis
and
N1 0
0 N2 0
0 N3 0
0
0 N2 0
0 N3 0 .
[N ] = 0 N1 0
0
0 N1 0
0 N2 0
0 N3
Here x/y/z is the short form for
(4.44)
.
x/y/z
By considering the wave equation for the lossless case that is going to be investigated
in this work (so with attenuation coefficient = 0) (...) = ... exp(j z)..., z can
be replaced by j. Propagation of light in this case is parallel to the z-axis. By doing
this replacement, the equations can be solved.
To calculate the elements of those matrices, integrals over the triangle area of the shape
functions have to be calculated as well. This operation can be done with the following
expression [24]
N1i N2j N3k d =
i!j!k!2!
Ae .
(i + j + k + 2)!
(4.45)
By considering an anisotropic material, the tensor has to be inverted. In this work it is

considered with the following notations
p11 p12 p13

= p21 p22 p23 .
p31 p32 p33
1
(4.46)
The solved matrix [A]e for isotropic materials can be found in Annex 7.1. The solved
matrix [A]e for the anisotropic case can be found in Annex 7.3. The solved matrix [B]e
can be found in Annex 7.5, r is supposed to be one.
After having a look at these matrices it becomes clear that those matrix are not real
symmetric matrices but hermitian, so the assumptions made above cannot be made.
But considering the lossless case, some changes can be made that are described in the
following section.
51
4 Mode-Analysis
4.2.3 Matrix Transformation due to a Phase-Shift in z-Direction

Although it is possible to solve the above mentioned eigenvalue equation without the
assumption that [A]e and [B]e are real symmetric matrices, this is preferred because
using a real eigenvalue solver saves computional time and storage. To make a real
eigenvalue solver suitable for the given problem, the lossless case will be investigated
and the 90 or j phaseshift due to = 0 considered. That means, that the eigenvector
{ H } has to be replaced by [L]{ H }0 so that Hz0 = jHz
Hx1
1
Hy1
0
Hz1
0
Hx2
0
0
Hy2 = { H }e = [L]{ H }e = 0
Hz2
0
Hx3
0
Hy3
0
Hz3
0
0 0 0 0 0 0 0 0
Hx1
1 0 0 0 0 0 0 0
Hy1
0 j 0 0 0 0 0 0 jHz1
Hx2
0 0 1 0 0 0 0 0
0 0 0 1 0 0 0 0
Hy2 .
0 0 0 0 j 0 0 0 jHz2
Hx3
0 0 0 0 0 1 0 0
0 0 0 0 0 0 1 0 Hy3
0 0 0 0 0 0 0 j
jHz3
(4.47)
By doing this operation to equation 4.31 the following expression occurs

[L]{ H }0e [Q] r 1 [Q] [L]{ H }0e d
Z

k02
[L]{ H }0e [N ]T r [N ] [L]{ H }0e d.
Je =
Z
(4.48)
Going through the same steps as in the previous section but doing everything for { H }0e
instead for { H }e ends up in the following eigenvalue equation. For a step by step
derivation see annex 7.23
[A]0e { H }0e k02 [B]0e { H }0e = 0,
(4.49)
with
[A]0e
= [L]
[Q] r 1 [Q] d [L] = [L] [A]e [L],
and
52
(4.50)
4 Mode-Analysis
[B]0e
= [L]
[N ]T r [N ] d [L] = [L] [B]e [L].
(4.51)
To calculate the required matrices, the material equation 4.52 has to be adapted in
accordance to the phase shift as well
D = E

Dx
xx xy xz
Ex
Dy = yx yy yz Ey .
Dz
zx zy zz
Ez
(4.52)
(4.53)
By taking the phase shift into account, an operator has to be applied to this equation [13].
Here it is shown that the epsilon tensor has to be a Hermitian matrix
1 0 0
Dx
xx xy xz
1 0 0
Ex
0 1 0 Dy = yx yy yz 0 1 0 Ey ;
0 0 j
jDz
zx zy zz
0 0 j
jEz
Ex
xx xy jxz
Dx
Dy = yx yy jyz Ey ;
jEz
jzx jzy
zz
jDz
0
D = E .
(4.54)
(4.55)
(4.56)
Considering this specific properties of the tensor, the following formulation can be described in detail
1
1 0
xx + j00xx
xx xy xz
= yx yy yz = 0yx + j00yx
zx zy zz
0zx + j00zx
0
xx 0xy
= 0yx 0yy
j00zx j00zy
1
0xy + j00xy 0xz + j00xz
0yy + j00yy 0yz + j00yz
0zy + j00zy 0zz + j00zz
1
j00xz
j00yz .
0zz
(4.57)
(4.58)
This matrix has to be a Hermitian matrix, that means

0xy = 0yx
00xz = 00zx
00yz = 00zy .
53
(4.59)
4 Mode-Analysis
The inverse of this defined tensor can be calculated in the following way
1. calculation of cofactormatrix: C = Cof () with cij = (1)i+j det(ij )
2. calculation of the adjoint matrix of : adj() = [Cof ()] = C
3. calculation of the inverse: 1 =
adj(
)
det(
)
1
det(
)
adj(A)
0yy 0zz + 00yz 00zy

0yx 0zz 00yz 00zx j(0yx 00zy 0yy 00zx )
j(0xy 00zx 0xx 00zy )
0xx 0zz + 00xz 00zx
Cof () = C = 0xy 0zz 00xz 00zy
00
0
00
0
0 00
00
0
j(xy yz yy xz ) j(yx xz xx yz ) 0xx 0yy 0xy 0yx
(4.60)
adj() = [Cof ()]T
(4.61)
0yy 0zz + 00yz 00zy

0xy 0zz 00xz 00zy j(0xy 00yz 0yy 00xz )
j(0yx 00xz 0xx 00yz )
0xx 0zz + 00xz 00zx
= C = 0yx 0zz 00yz 00zx
00
0
00
0
0 00
00
0
j(yx zy yy zx ) j(xy zx xx zy ) 0xx 0yy 0xy 0yx
(4.62)
To calculate the determinant of the tensor, the following operation can be done
det() = 0xx 0yy 0zz 0xy 00yz 00zx 00xz 0yx 00zy + 00xz 0yy 00zx 0xy 0yx 0zz + 0xx 00yz 00zy .
00
(0yy 0zz +00
yz zy )/det(
)
00
(0yx 0zz 00
yz zx )
/det()
0
00
j(0yx 00
zy yy zx )/det(
)
00
(0xy 0zz 00
xz zy )/det(
)
00
(0xx 0zz +00
xz zx )/det(
)
0
00
j(0xy 00
zx xx zy )/det(
)
(4.63)
1 = p
(4.64)

0 00 )
j(0xy 00

yz
yy xz /det(
)
p11 p12 p13
0
00
j(0yx 00
xz xx yz )/det(
) = p21 p22 p23
0
0
0
0
(xx yy xy yx )/det(
)
p31 p32 p33
(4.65)
with
p21 = p12 ;
p31 = p13 ;
p32 = p23 .
(4.66)
By dividing this into a real and a imaginary part, the following matrix describes the
inverted tensor in more detail
54
4 Mode-Analysis
p11 p12 p13

p21 p22 p23 =
p31 p32 p33
00
(0yy 0zz +00
yz zy )
)
(0yx det(
0 00 00 )
zz
yz zx
)
0 det(
( 00 0yy 00
zx )
j yx zy
det(
)
00
(0xy 0zz 00
xz zy )
det(
)
00
(0xx 0zz +00
xz zx )
det(
)
(0 00 0xx 00
zy )
j xy zx
det(
)
(0 00 0yy 00

xz )
j xy yz
det(
)
(0 00 0xx 00

yz )
j yx xz
det(
)
(0xx 0yy 0xy 0yx )

det(
)
p011 p012 jp0013

= p021 p022 jp0023
jp0031 jp0032 p033
(4.67)
with
p021 = p012
p0031 = p0013
p0032 = p0023 .
(4.68)
The solved matrix [A]0e for isotropic materials can be found in Annex 7.2. The solved
matrix [A]0e for anisotropic materials can be found in Annex 7.4. The solved matrix [B]0e
is the same as [B]0e because r is assumed to be one and the operator [L] does not have
an effect on [B]e , so it can be found in annex 7.5.
4.2.4 Penalty-Function
As described in a previous section, the vectorial formulation, that is solved through the
finite element method, consists of the two Maxwell curl equations. But electromagnetic
waves are described by the four Maxwell equations, so the two divergence equations are
not considered in this formulation.
Therefore, some found solutions obey only the curl equations, but do not obey the
divergence equations. Those solutions are called spurious solutions. Those solutions can
have a random shape as can be seen in Figure 4.1 (The structure and all information
about the materials and values that have been used for this simulation can be found in
4.2.7).
55
4 Mode-Analysis
1
2
y in m
0.5
1.5
0
1
0.5
0.5
1
0
0
x in m
Figure 4.1: Spurious mode found on a nanowire setup
In addition real solutions can seem very noisy and are hard to identify as real solutions
as can be seen in Figure 4.2 and 4.3. Here the penalty factor was chosen to be = 0.05
in Figure 4.2 and = 1 in Figure 4.3 for the same setup and same wavelength.
y in m
2
2
1.5
1
0.5
0
0
1
1
x in m
Figure 4.2: quasi TE mode field plot with penalty factor = 0.05
56
4 Mode-Analysis
y in m
2
1
1.5
1
0.5
0
0
x in m
Figure 4.3: quasi TE mode Field plot with penalty factor = 1
To avoid getting those solutions, the two missing divergence Maxwell equations have to
be added to the vector formulations.
It can be done as the following equation shows
R
2
( H ) 1
( H ) 1 ( H ) d
0 ( H ) d
+
.
R
R
H
H d
H
H d
(4.69)
Or by changing this equation and assuming that r = 1
R
k02
( H ) 1
( H ) ( H ) d
r ( H ) d
+
.
R
R

H H d
H H d
(4.70)
In this equation can be called the weight of the added divergence equations, or the
penalty factor.
After solving this equation until it comes up to a similar form as the equation above, an
eigenvalue equation, it has the following form (a step by step derivation can be found in
annex 7.6)
0 = ([A]e + [P ]e ) { H }e k02 [B]e { H }e ,

with
57
(4.71)
4 Mode-Analysis
Z
[P ]e =
[N ] [N ] d,
(4.72)
or for the applied phase shift in z-direction
0
0
0
2
0
0 = ([A]0
e + [P ]e ) { H }e k0 [B]e { H }e
0 = ([A]0e + [P ]0e ) { H }0e k02 [B]0e { H }0e ,
(4.74)
[P ]0e = [L] [P ]e [L].
(4.75)
(4.73)
with
The solution for matrix [P ]e can be found in annex 7.7. And the solution for matrix
[P ]0e can be found in annex 7.9.
It was obtained that those weight has more influence on the solution than only to
avoid the spurious solutions.
To investigate the influence from the penalty factor on the solution, the simulations,
found in section 4.2.8, have been done.
4.2.5 Composition of the Global Matrices

To see how the global matrices are created from the local matrices, the following example
will show a very simple setup with two elements and only the x-field values.
Figure 4.4: Graphic to show the element number, local node number and global node
number
58
4 Mode-Analysis
As shown previously, each element can be described with its eigenvalue equation
[A]1 { H }1 k02 [B]1 { H }1 = 0
[A]2 { H }2 k02 [B]2 { H }2 = 0,
(4.76)
or written with full matrices
1,1
[A]1
[A]2,1
1
[A]3,1
1
1,1
[A]2
[A]2,1
2
[A]3,1
2
1,1
x1
[B]1
[A]1,2
[A]1,3
H1
1
1
2,2
2,3 x2
2
H1 k0 [B]2,1
[A]1 [A]1
1
3,1
3,3
x3
H
[B]
[A]
[A]3,2
1
1
1
1
1,1
1,2
1,3 x1
[A]2 [A]2
[B]2
H2
2,2
2,3 x2
2
H2 k0 [B]22,1
[A]2 [A]2
3,2
3,3
H2x3
[A]2 [A]2
[B]23,1
x1
[B]1,2
[B]11,3
H1
1
2,2
2,3 x2
H1 = 0
[B]1 [B]1
3,3
H1x3
[B]
[B]3,2
1
1
x1
[B]1,2
[B]1,3
H2
2
2
2,2
2,3 x2
H2 = 0.
[B]2 [B]2
3,2
3,3
H2x3
[B]2 [B]2
(4.77)
(4.78)
To minimize the overall error that is made due to the discretization with the finite
element method, all local errors (see equation 4.31) have to be added and this function
has to be minimized, as already mentioned in section 4.2.2. By adding up the local
errors, respectively the local eigenvalue equations, the following expressions occur
[A] =
X
[A]e
(4.79)
[B] =
X
[B]e .
(4.80)
But the element matrices cannot be just added all together, but they have to be adapted
to the global eigenvalue problem. That means, that the order and the position within
the eigenvector of the local values has to match the order and the position within the
global eigenvector. To create this situation, on the one hand zero padding is necessary
and on the other hand, a change of order may be necessary as well. If a change in order
is made, the whole eigenvalue equation has to be adapted. So the regarding columns
and rows have to be exchanged as well, as can be seen in the following example.
The first step can be to enlarge the element matrices to the order of the global eigenvalue
problem by the use of zero padding. Here the position of the values already has to be
taken into account. For this reason, the below shown three vectors denote the global
eigenvector and the position of the adapted local values within the local eigenvectors,
marked with X (first element 1, second element 2)
59
4 Mode-Analysis

H x1
X
0
H x2
X
X

global:
H x3 ; element 1: X ; element 2: X .
H x4
0
X
With this information, the element matrices can be adapted by filling up the zero padded
rows with zeros and the remaining rows with its elements at the correct positions:
1,1
1,1
[B]1 [B]1,2
[B]1,3
0 H1x1
0 H1x1
[A]1,3
[A]1 [A]1,2
1
1
1
1
2,1 [B]2,2 [B]2,3 0 H1x2
[A]2,1 [A]2,2 [A]2,3 0 H1x2
2 [B]1
1
1
1
1
x3 = 0 (4.81)
13,1
k
3,1
3,2
3,3
3,2
3,3
0
H1
H1x3
[A]
[B]
[B]
[B]
0
[A]
[A]
0
1
1
1
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1,1
x1
x1
0 [A]1,1
[B]21,2 [B]1,3
[A]1,3
[A]1,2
2 0 [B]2
2 H2
2 H2
2
2
k
0
H2x2 = 0. (4.82)
H2x2
0 [A]2,1
0 [B]22,1 [B]22,2 [B]2,3
[A]2,2
[A]2,3
2
2
2
2
H2x3
H2x3
0 [B]23,1 [B]23,2 [B]3,3
0 [A]3,1
[A]3,2
[A]3,3
2
2
2
2
In the second step it has to be checked if the described values of the global and local
eigenvalue equations coincide. In this example, eigenvalue equation 4.81 is fine, but
eigenvalue equation 4.82 has to be changed. To make local eigenvector 2 matching the
global eigenvector, H2x2 and H2x3 have to be changed. To keep the eigenvalue equation
same, the corresponding rows and columns have to be changed as well. So eigenvalue
equation 2 becomes
0
0
0
0
0
0
0
0
0
0
1,1
x1
x1
0 [A]1,1
[B]21,3 [B]1,2
[A]1,3
[A]1,2
2 0 [B]2
2 H2
2
2
2 H2
k
0
H2x3 = 0. (4.83)
0 [A]3,1
H2x3
0 [B]23,1 [B]23,3 [B]3,2
[A]3,3
[A]3,2
2
2
2
2
H2x2
H2x2
0 [B]22,1 [B]22,3 [B]2,2
0 [A]2,1
[A]2,3
[A]2,2
2
2
2
2
After following those two steps, the matrices can be added up and the global eigenvalue
equation can be created
1,1
0
[A]1
[A]11,2
[A]1,3
1
1,3
[A]2,1
[A]12,2 + [A]1,1
[A]2,3
[A]21,2
1
2
1 + [A]2
,
[A] =
3,2
3,1
3,3
3,3
3,1
[A]
[A]1 + [A]2 [A]1 + [A]2 [A]23,2
1
0
[A]2,1
[A]22,3
[A]22,2
2
and
60
4 Mode-Analysis
1,1
0
[B]1,3
[B]1,2
[B]1
1
1
1,1
1,3
[B]2,1
[B]2,2
[B]2,3
[B]1,2
1
1 + [B]2
1 + [B]2
2
[B] = 3,1
3,2
3,1
3,3
3,3
3,2 .
[B]1 [B]1 + [B]2 [B]1 + [B]2 [B]2
0
[B]22,1
[B]22,3
[B]22,2
At this point, after deriving the formation of the global matrix with matrix calculations,
an easy and clear system can be observed. This system shows a unambiguously relation
between the global and the local node numbers.
Due to the calculation of the full vectorial field information, this shown simple example
has to be extended. For this purpose, the organisation of the field values within the
eigenvector that was described in equation 4.42 will be used.
A way has to be found to get the value-position within the global matrix with the
information about the global node number and the position within the element matrix.
The first important thing that has to be mentioned is that the row and column information can be obtained independently.
Suppose, the variable ele exists, that makes a connection between the local and the
global node number: ele(local node number) = global node number. And suppose that
(index)local describes the position within the element matrix ((index)local = 1 ... 9).
First a connection between the local and the global node has to be created. For this
purpose, the connection between the position in the local eigenvector and the local node
number has to be clarified:
position in local eigenvector
1,2,3
4,5,6
7,8,9
local node number

1
2
3
i
h

local
gives the connection between the global and the local
So ele roundof f (index)
3
node
number. To consider the special
structure within the eigenvalue of

0
x1 y1 z1 x2 y2 z2 x3 ... this calculated global node number has to be multiplied with 3. To consider if the obtained value is a x-,y- or z-value, 2,1 or 0 has to
be subtracted from the calculated value. That means, the final connection between the
information that is provided and the position within the global matrix can be written
as follows

(index)global = ele roundof f
(index)local
3
61

3 [(index)local
mod 3]
(4.84)
4 Mode-Analysis
with mod as modulus operator.
After each local matrix was calculated and implemented into the global matrices, the
global eigenvalue problem can be solved
[A]0 { H }0 k02 [B]0 { H }0 = 0.
(4.85)
4.2.6 Simulation Process

The presented flowcharts gives a good overview of the simulation steps and the specialities that have to be taken into account in this case.
As input parameters for calculating the derived eigenvalue equation, the structure dimensions, the material parameters, the wavelength 0 and the expected propagation
constant is needed. Even before the calculation the eigenvalue that should be one
eigenvalue of the eigenvalue equation is known because the wavelength 0 is given. So
62
4 Mode-Analysis
k02 = (2/0 )2 is the expected eigenvalue. The way to create an eigenvalue problem that
provides exactly this eigenvalue is to give the correct propagation constant . If the real
solution was found, maybe for a different eigenvalue/wavelength, has to be changed
in iterations to finally reach the wavelength that has to be investigated.
4.2.7 Higher Accuracy due to the Use of Symmetry

In some cases, the simulation results can be made more accurate due to the use of
symmetry conditions. On the one hand numerical errors as shown below can be avoided,
on the other hand, a higher mesh density can be reached.
To show this technique, the following setup (Figure 4.5) was chosen to be simulated.
Figure 4.5: Setup used to show the use of symmetry

For the full structure simulation, the following numbers of meshes (structured mesh) are
used:
x dimension
number of meshes
1 m
25
0.5 m
50
1 m
25
y dimension
number of meshes
1 m
25
0.22 m
50
1 m
25
For the simulation that uses symmetry information, the following number of meshes is
used:
x dimension
number of meshes
0.25 m
25
1 m
25
Obviously, the y dimensions and coordinates, used for the half structure simulation, did
not change.
With a wavelength of = 1550 nm the following refractive indices are assumed.
63
4 Mode-Analysis
material
refractive index n
Air
nair = 1
Si
nSi = 3.45
SiO2
nSiO2 = 1.45
This structure shows a Silicon nanowire. The simulation results show the fundamental
quasi-TE mode.
y in m
1.5
2
1
1
0.5
0
0
0
x in m
Figure 4.6: Hy field of quasi-TE mode. Full structure was simulated.
2.2640435754
/k0
= nef f =
0
2
y in m
1
1.5
0.5
4
5
0
0
0.5
x in m
Figure 4.7: Hy field of quasi-TE mode. Half structure was simulated due to symmetry
conditions in this case. /k0 = nef f = 2.2632614265
Already at this point it can be seen that the simulations give different results in nef f .
This difference comes up due to the prevention of the numerical error at the symmetry
line.
64
4 Mode-Analysis
0.5
y in m
2
1.5
0
1
0.5
0.5
0
0
x in m
Figure 4.8: Hx field of quasi-TE mode. Full structure was simulated.
1
2
y in m
0.5
1.5
0
1
0.5
0.5
1
0
0
0.5
x in m
Figure 4.9: Hx field of quasi-TE mode. Half structure was simulated due to symmetry
conditions in this case
In Figure 4.6 and 4.8 it can be seen that the chosen waveguide structure has a symmetry.
So theoretically the Hx field values along the y-axis at the symmetry line should be
zero.
65
4 Mode-Analysis
10
x 10
0.08
0.06
8
field value Hx
field value Hx
0.04
0.02
0.02
0.04
0
0.06
2
0
0.5
1.5
0.08
0
2.5
0.5
y at x=middle
1.5
2.5
x at y=middle
Figure 4.10: Field profile along lines through the middle of the core
1
0.8
0.02
0.6
0.04
field value Hx
field value Hx
0.4
0.2
0
0.06
0.2
0.08
0.4
0.6
0.1
0.8
1
0
0.5
1.5
0.12
0
2.5
y at x=middle
0.2
0.4
0.6
0.8
1.2
1.4
x at y=middle
Figure 4.11: Field profile along lines through the middle of the core
On Figure 4.10 it can be seen that on this symmetry line non zero but small field values
appear, which can be interpreted as a numerical error. To avoid having those field values,
the symmetry can be used and the field values along the symmetry line can be forced to
zero. These results can be slightly seen in Figure 4.9 and clearly seen in Figure 4.11.
Similar to the use of half symmetry, a quarter symmetry can be introduced as well.
4.2.8 Penalty-Function Simulations

All simulations that have been made to investigate the effect of the penalty factor or
weight have been made with the described setup in Figure 4.12.
66
4 Mode-Analysis
Figure 4.12: Simulation Setup for penalty function investigation - buried waveguide with
Silica and Germanium doped Silica
1. nSiO2 = 1.44427 (assumed for = 1550 nm)
2. nSiO2+GeO2 = 1.4659 (assumed for = 1550 nm)
Simulations have been done with the following number of meshes:
area
number of meshes
number of meshes
number of meshes
nx1
10
30
120
nx2
20
60
240
nx3
10
30
120
ny1
10
30
120
ny2
20
60
240
ny3
10
30
120
Table 4.1: Used number of meshes for the simulations that have been done to investigate
the penalty function
The results that have been produced can be found in Figure 4.13. Here the effective
index nef f = /k0 is shown in relation to the given penalty factor.
67
4 Mode-Analysis
1.4573
30x30
120x120
480x480
1.4572
alpha = 1/neff2
alpha = 1/epsilon
1.4572
n effective
1.4571
1.4571
1.457
1.457
1.4569
1.4569
0
0.1
0.2
0.3
0.4
0.5
0.6
penalty factor
0.7
0.8
0.9
Figure 4.13: Results of penalty function simulations

From this figure, information can be obtained.
The results show, that the effective index strongly depends on the number of meshes in
the investigated region. This fact leads to investigations in section 4.2.9.
The higher the number of meshes the less the results will variate with respect to the
penalty factor .
To explain the strange looking area of the 30x30 results in the interval 0.1 < < 0.3,
it can be said that the real solution was strongly mixed up with spurious solutions so
that it was not possible to identify the real solution at all. This may have to do with
the very low number of meshes.
As a recommendation the penalty factor should be chosen in iterations until it is
around 1/ne f f 2 . This point is shown with the red cross. This point can be seen as a
good compromise between having results that can be identified as real solutions and the
error that will be made due to the use of the penalty function. An alternative, that only
works in this form for isotropic materials, to this method can be not to choose as an
overall value, but to put an individual for each element as = 1/e . Those results are
displayed with blue dashed lines. With this change in the program one input-parameter,
that the user has to think about, can be deleted. The dotted blue lines are always close
to the red crosses, so the use of a fixed penalty factor can be replaced by taking an
individual for each element. Again, the higher the number of meshes, the closer are the
results calculated each with those alternatives, as can be seen in Figure 4.14. Here the
results coming from the simulation with the individual and = 1/n2ef f are compared.
68
4 Mode-Analysis
6
x 10
1.8
1.6
1.4
nef f
1.2
1
0.8
0.6
0.4
0.2
0
0
0.5
1.5
number of meshes (squares) or half number of elements (triangles)
2.5
5
x 10
Figure 4.14: Shows the difference in nef f depending on the way the penalty factor was
chosen
4.2.9 Number-of-Meshes Simulations

To see the influence of the number of meshes on the result nef f the same structure as for
penalty function simulations was used, again without the use of any symmetry (Figure
4.12). It was always looked for the quasi-TE Mode with a relation between the number
of meshes in the core and the cladding of 2/1. The wavelength that was chosen is 1550 nm
and the penalty factor was chosen to be 0.6.
1.457190
1.457180
1.457170
1.457160
nef f
1.457150
1.457140
1.457130
1.457120
1.457110
1.457100
1.457090
0
number of meshes (squares) or half number of elements (triangles)
9
4
x 10
Figure 4.15: Simulations to investigate the influence of the mesh density on the effective
index
It can be seen from Figure 4.15 that the effective index converges against a specific
point the higher the number of meshes is. So it can be made the assumption that a low
69
4 Mode-Analysis
number leaves an error in the calculation and the higher the mesh density is, the more
accurate the solution will be.
4.3 Benchmarking the Simulation Program for

Anisotropic Material
After the calculations were made and the implementation has been done, the developed
program has to be benchmarked, so that the correctness of the results can be predicted
and proved. To cover all necessary states of the permittivity tensor, rotations around x-,
y- and z-axis are shown. Special restrictions for tensor rotation are obeyed with Rxyz as
common rotation matrix
rotated = Rxyz () unrotated R1
xyz ().
(4.86)
The setup is symmetric so that unsymmetry does not bring more difficulties to the
benchmarking process. Additionally, only uniaxial anisotropy is assumed. All simulations are done with a penalty factor = 1 so that it is easier to identify the real
and the spurious solutions, and with a wavelength = 320 nm. The setup dimensions
and mesh-numbers are described in Figure 4.16, material parameters are taken from [18].
25
50
25
25
Used permittivity tensors:
1 0 0
9m
air = 0 1 0
0 0 1
core
2.222
0
0
2.3129
0 (z- & y-rotation)
core = 0
5m
0
0
2.3129
air
2.3129
0
0
23m
2.222
0 (x-rotation)
core = 0
0
0
2.3129
Figure 4.16: Benchmark-Process-Setup
23m
5m
50
9m
25
Tensor-Rotation around Z-axis

Considering the unrotated material, the quasi-TE-Mode sees mainly xx . The quasiTE-Mode and quasi-TM-Mode must have effective indices that are not close because of
the difference between xx and yy . But the effective index for quasi-TE-Mode in the
unrotated material must be close to the isotropic solution for the same structure and xx
or yy as core permittivity due to a very weak influence from Hx and Hz . Nevertheless,
there is a small effect of Hy and Hz , so the effective index of the unrotated material
70
4 Mode-Analysis
y
y
xx
yy
zz
zz
yy
xx
x
(a) 0 rotation
(b) 90 rotation around z-axis
Figure 4.17: permittivity tensor rotation around z-axis

must lie a little below the effective index of the quasi-TE-Mode in mentioned isotropic
material due to zz that is lower than xx or yy . The same things can be assumed for
quasi-TE-Mode in the 90 rotated material. Red crosses mark the isotropic simulation
results. Considering the 90 rotated material, xx points in y- and yy in x-direction. So
the effective index of quasi-TM-Mode in the unrotated material must be the same as the
effective index of quasi-TE-Mode in the 90 rotated material. Additionally the course
along a rotation angle between 0 and 90 must be symmetric with a bend point at 45 .
At this point the difference between xx and yy does not separate the effective indices of
quasi-TE- and quasi-TM-Mode anymore because both see the same permittivity. That
means, that Hybridness (Hx max/Hy max) is equal to 1 and both modes have the same
effective index.
ZAxisRotation Hybridness
10
2.3124460
2.3124458
2.3124472
2.3124470
2
log(hx/hy)
effective index
ZAxisRotation
2.3124462
2.3124468
2.3124466
2.3124464
2.3124462
6
Hx dominant
2.3124460
Hy dominant
2.3124458
10
0
10
20
30
40
50
60
rotation angle thetaz
70
80
90
Figure 4.18: 0 ...90 rotation around zaxis
10
20
30
40
50
60
70
80
71
90
4 Mode-Analysis
Tensor-Rotation around Y-axis
y
y
yy
yy
zz
xx
xx
zz
x
(a) 0 rotation
(b) 90 rotation around y-axis
Figure 4.20: permittivity tensor rotation around y-axis

The same arguments as described above still hold for the field inside the unrotated material. But with a rotation around the y-axis the permittivity that is seen by Hx field
changes until Hx and Hy see the same permittivity (at the point: 90 rotation). At
this point, the quasi-TE- and quasi-TM-Mode must have the same effective indices, so
the hybridness is equal to 1. Quasi-TM-Mode sees from 0 to 90 always the same permittivity. Due to that fact, its effective index must be relatively constant, except little
changes due to the other field components. The effective indices of the quasi-TE- and
quasi-TM-Modes at the points 0 and 90 can be compared to the regarding solutions
from a program that deals with isotropic material.
1. 0 rotation
1. 90 rotation
a) Hy Ex xx
a) Hy Ex zz
b) Hx Ey yy
b) Hx Ey yy
Again red crosses mark the isotropic simulation results.

However, it is still difficult to identify the real solution. Especially the lower effective
index quasi-TE-Mode is mixed up with spurious modes as can be seen in Figure 4.22.
72
4 Mode-Analysis
YAxisRotation
YAxisRotation Hybridness
2.34
10
Hx dominant
Hy dominant
8
2.32
6
4
log(hx/hy)
effective index
2.30
2.28
2.26
2
0
2
4
2.24
Hx dominant
Hy dominant
8
0
10
20
30
40
50
60
rotation angle thetay
70
80
90
Figure 4.21: 0 ...90 rotation around yaxis
10
20
30
40
50
60
rotation angle thetay
70
80
90
Tensor-Rotation around X-axis

y
y
yy
zz
zz
yy
xx
xx
x
(a) 0 rotation
(b) 90 rotation around x-axis
Figure 4.23: permittivity tensor rotation around x-axis

To test the rotation around x-axis, the material properties regarding the permittivity
tensor are changed as described above because rotations around the optic axis do not
have any effect on the tensor. The same arguments as described above still hold for the
field inside the unrotated material. Due to the fact that only the optic axis was changed
from x-axis to y-axis, these results can be totally compared to the results that come
from the rotation around y-axis as described above.
73
4 Mode-Analysis
XAxisRotation
XAxisRotation Hybridness
2.34
8
Hx dominant
Hy dominant
6
2.32
4
2
log(hx/hy)
effective index
2.30
2.28
2.26
0
2
4
6
2.24
Hx dominant
Hy dominant
10
0
10
20
30
40
50
60
rotation angle thetax
70
80
90
10
20
30
40
50
60
rotation angle thetax
70
80
90
Conclusion - Benchmark-Process
In conclusion, it has to be mentioned that this symmetric structure gives expected
results and a 90 -symmetry can often be found. For nonsymmetric structures some 90 symmetries will change to 180 -symmetries. This is because perpendicular situations
do not have the same properties as some in the investigated symmetric structure. The
following setup serves as example
25
50
25
core
1m
air
25
9m
9m
25
5m
19m
10
Substrate
23m
Figure 4.26: Benchmark-ProcessSetup-uns
Used permittivity tensors:
1 0 0
air = 0 1 0
0 0 1
2.222
0
0
2.3129
0
core = 0
0
0
2.3129
2.2 0
0
substrate = 0 2.29 0
0
0 2.29
74
4 Mode-Analysis
ZAxisRotation
ZAxisRotation Hybridness
2.3084
8
Hx dominant
Hy dominant
2.3082
2.3081
2
log(hx/hy)
effective index
2.3083
2.3080
2.3079
2.3078
2.3077
8
0
10
20
30
40
50
60
70
80
90
10
20
30
40
50
60
70
80
90
4.4 Conclusion of Mode-Analysis

For the mode analysis, a full vector-formulation has been solved using a finite element
approach with a structured mesh. The lossless case made a matrix transformation possible to avoid calculations with complex matrices. Spurious solutions are presented and
shown how to be prevented. The influence of this prevention was investigated and alternate ways of choosing the penalty factor were also shown. Increase in accuracy due
to the use of symmetry and higher mesh densities in general were demonstrated.
To benchmark the models and solutions for anisotropic materials, the results were compared to those which match isotropic materials.
75
5 Combined Simulation Example

In section 2 (Semiconductor-Modelling) it was shown how a potential distribution ,
and therefore the carrier density and electric field distribution in any combination of
semiconductor setups can be calculated.
In section 4 (Mode-Analysis) it was shown how the effective index nef f and the mode
profile can be calculated.
Section 3 serves as connection between those two parts. There it is shown how the refractive index changes due to electric field or carrier density inside the semiconductor.
By combining those three parts, an electrical device simulator, a connection part and a
mode solver can be provided. The steps that have to be done for a full simulation are
presented in Figure 5.1.
Figure 5.1: Simulation process combining the electrical and optical simulation
76

By following those steps it is theoretically possible to get a direct connection between
an applied bias V and the change in effective index nef f .
To get an idea of possible simulations, the structure in Figure 5.2 was chosen to be
simulated in the developed software system.
Figure 5.2: Chosen setup for combined simulation - electrical and optical
In this case, the fraction of Aluminium always was chosen to be x = 0.8, capital doping is
Na = Nd = 2 1024 m3 and small doping is Na = Nd = 0.5 1024 m3 . The reference
energy was E0 = 4.6004 eV. The number of discretization points in x direction was
chosen to be, from left to right: 15 50 15. The number of discretization points in y
direction from top to bottom was: 5 10 30 20 25. To cause a guided wave the high
refractive index GaAs is the core material. A rib was formed to also guide the wave in
x direction. The left and the right side of the structure follows the described boundary
conditions. At the top side of the structure a bias is applied and at the bottom side,
there is a potential of 0 V. The wavelength, that has been considered, is = 1550 nm.
The finite element mesh, used in this work, is a structured mesh.
The first simulation was made under equilibrium conditions. After running the electrical
simulation, the following results occur.
In Figure 5.3 the potential distribution and the electric field arrows E can be seen.
It shows very clearly that the maximum field values can be found at the pn-junctions.
77
2.5
1
1.6
0.8
0.6
0.6
1.5
Location in m
Location in m
0.8
0.4
1.5
0.2
0
1
0.2
0.4
1.4
0.2
1.3
0
0.2
1.2
0.4
0.5
0.4
1.1
0.6
0
0.5
1.5
2.5
0.6
0.8
1.8
Location in m
1.9
2.1
2.2
2.3
2.4
0.8
Location in m
Figure 5.3: Potential distribution
and electric field E under

equilibrium condition
Figure 5.4: Zoomed part of Figure 5.3,

see left side: under equilibrium condition
Energy
Figure 5.5 shows the conduction band edge EC . A small discontinuity can be seen at
the junctions to the core area.
2500
2500
2000
2000
1500
1500
1000
1000
500
500
0
y Location in nm
x Location in nm
Figure 5.5: Conduction band edge EC under equilibrium condition
In Figure 5.6 and Figure 5.7 the carrier densities in m3 can be found.
78
30
10
20
10
10
10
10
2500
2000
10
10
2500
1500
2000
1000
1500
1000
500
500
y Location in nm
x Location in nm
Figure 5.6: Electron density in m3 under equilibrium condition
30
10
20
10
10
10
10
2500
10
10
2500
2000
1500
2000
1000
1500
1000
y Location in nm
500
500
0
x Location in nm
Figure 5.7: Hole density in m3 under equilibrium condition
With the presented results, the change in the isotropic refractive index due to the carrier
concentration and the new anisotropy due to the electric field can be calculated by
considering the already shown models.
In Figure 5.8 the change of the refractive index due to carriers can be found.
79
x 10
16
14
Change in RI n
12
10
8
6
4
2
x Location in m
3
0
2
1
2
0
2.5
1.5
0.5
y Location in m
Figure 5.8: Carrier induced change of refractive index without applied bias
The built-in electric field does not cause any anisotropy. Only applied bias, therefore
non equilibrium conditions cause the change in the permittivity tensor. This can be
obtained in the next example, the same structure with an applied bias V = 5 V.
After calculating the new refractive index, the mode solver can be used to calculate the
effective index nef f . As an example, Figure 5.9 shows the field profile of the fundamental
quasi TE mode.
2.5
Location in m
1.5
0.5
0
0
0.5
1
1.5
Location in m
2.5
Figure 5.9: Mode profile of Hy field of quasi TE mode without applied bias
80

As second example, the same above described figures can be shown for an applied bias
V = 5V (reverse bias).
2.5
1.6
0
1
1.5
2
1
3
Location in m
Location in m
2
1.5
1
1.4
2
1.3
3
1.2
0.5
4
4
1.1
0.5
1.5
2.5
1.8
1.9
Location in m
2.1
2.2
2.3
Location in m
Figure 5.10: Potential distribution
and electric field E with

5 V reverse bias
Figure 5.11: Zoomed part of Figure

5.10, see left side: 5 V reverse bias
Energy
In Figure 5.10 it can be seen that the potential has increased by the applied 5 V bias.
In addition it can be noticed that the electric field values have increased, as well.
2500
2000
2500
1500
2000
1500
1000
y Location in nm
1000
500
500
0
x Location in nm
Figure 5.12: Conduction band edge EC with 5 V reverse bias
81
30
10
20
10
10
10
10
10
10
2500
20
10
2500
2000
1500
2000
1500
1000
1000
500
500
y Location in nm
x Location in nm
Figure 5.13: Electron density in m3 with 5 V reverse bias
30
10
20
10
10
10
10
2500
10
10
2500
2000
1500
2000
1500
1000
1000
y Location in nm
500
500
0
x Location in nm
Figure 5.14: Hole density in m3 with 5 V reverse bias
Due to the different carrier concentrations in comparison to equilibrium conditions, the

carrier induced change in refractive index has changed as well, which can be found in
Figure 5.15.
82
0.016
Change in RI n
0.014
0.012
0.01
0.008
0.006
x Location in m
0.004
2.5
2
0.002
1.5
1
0
2.5
0.5
1.5
0.5
y Location in m
Figure 5.15: Carrier induced change of refractive index with 5 V reverse bias
The electric field has changed in comparison to the field values under equilibrium conditions. Those change causes an anisotropy. The changes in electric field can be seen
in Figure 5.16 and 5.17, and the changes inside the permittivity tensor can be found in
Figure 5.18.
7
x 10
4
Ex
4
2.5
2
1.5
2.5
y Location in m
2
1.5
0.5
1
0
0.5
0
x Location in m
Figure 5.16: Ex with 5 V reverse bias, that causes the anisotropy
83
x 10
4
Ey
1
2.5
0
2
1.5
2.5
2
1.5
x Location in m
0.5
1
0.5
y Location in m
Figure 5.17: Ey with 5 V reverse bias, that causes the anisotropy
x 10
x 10
10
10
yx
15
xy
15
5
2
1
y Location in m
0 0
0.5
2.5
1.5 2
1
x Location in m
2
1
y Location in m
2.5
1.5 2
1
x Location in m
x 10
1
zz
1
yy
0.5
x 10
0
1
1
2
1
y Location in m
0 0
0 0
0.5
2.5
1.5 2
1
x Location in m
2
1
y Location in m
0.5
2
1.5
1
x Location in m
2.5
Figure 5.18: Electrooptic influence onto the permittivity tensor with 5 V reverse bias. Due
to symmetry, |xy | = |yx |
A relation between the applied bias and the effective index nef f can be produced. To
calculate those values, the number of discretization points regarding to figure 5.2 in x
direction from left to right was: 10 40 10 and the number of discretization points in y
direction from top to bottom was: 10 20 40 40 20 10.
84
1.06
x 10
nef f = nef f,hy nef f,hx
1.055
1.05
1.045
1.04
1.035
1.03
1.025
1.02
0
0.5
1.5
2.5
3.5
4.5
applied bias in V
Figure 5.19: Difference between the effective indices of the fundamental quasi TE and
quasi TM modes in the chosen structure with respect to the applied bias
As Figure 5.19 shows, the applied bias can control the effective indices of the quasi
TE and quasi TM modes, therefore the difference between them. By controlling the
difference between the effective indices, the coupling is also controlled.
If a structure can be found in which the effective indices can be controlled in a way that
the coupling can be siginificantly changed as well, the light polarization can be changed
or the energy can be exchanged between the quasi TE and quasi TM modes.
The developed equations and programs can help, finding such a structure.
85
6 Conclusion and Outlook

6.1 Conclusion
In conclusion, equations and solving methods to simulate a full optoelectronic device,
including the electrical and optical domains, have been demonstrated throughout this
work.
For electrical simulations, an electrical device simulator based on FDM is provided. Due
to the modelling of the dielectric function, the electrical simulation results (potential
distribution, electric field, energy band diagram) can easily be linked to the mode
solver. For the optical solution, a full vectorial H-field formulation was solved with
FEM for anisotropic media.
Towards the end of this work, a 2D structure was chosen to be simulated both
electrically and optically. These results show how the effective indices can be influenced
by the applied bias and how the derived tools can design optoelectronic devices.
For example coupling effects between the quasi TE and the quasi TM mode can be
influenced through this.
The aim of this work was reached and a software tool to simulate full optoelectronic
devices can be provided. However, the Outlook shows how this tool can be improved
and extended.
6.2 Outlook
For future reference, the device simulator can be investigated in more detail to avoid the
different convergence behaviours and ensure suitability for all structures. Additionally,
quantum aspects may also be implemented, for example Wigner functions instead of
Boltzmann transport and continuity equations.
To enlarge the possible use of the derived tool, other materials can be implemented,
such as InP.
The steady state assumption can be enlarged to dynamic simulations that allow not
only the application of constant biases but also of time dependent biases, such as sine
waves. As long as the calculations are still done for the steady state, a time constant
can be estimated, to get an idea of the range that can be covered by a designed
86
6 Conclusion and Outlook

device. Thus, an equivalent circuit can be calculated with the simulated structure as a
replacement capacity.
All FEM simulations in this work were made with a structured mesh, so differences in
accuracy and computational time regarding the use of an unstructured mesh, can be
investigated.
Most optoelectronic devices are very short, ensuring the loss does not lie in a significant
range. Regardless, the lossless approximation can be replaced through investigations
taking loss into account. Therefore, the imaginary part of the refractive index and
complex element matrices would have to be created and solved.
The FEM approach described in this work utilises node elements with difference
compared to the use of edge elements being open to investigation.
For this study, a way was found to replace the constant penalty factor with a dynamic
factor, that only depends on the element material. This investigation was curated
for isotropic materials. A similar consideration can be done for anisotropic materials
by adding the relative permittivity tensor to the penalty function. The effect of the
solution may then be investigated and evaluated.
To reach a higher accuracy, infinite elements can be added to the boundaries of the
simulation area in the mode solver. In this case none of the previously described
boundary conditions need to be considered. However, exponential decay is assumed
outside the structure. Therefore, more of the simulation area can be concentrated on
the core part.
87
7 Annex
7.1 Element A-Matrix - isotropic material
[A]e,11
[A]e,14
[A]e,17
[A]e,21
[A]e,24
[A]e,27
[A]e,31
[A]e,34
[A]e,37
[A]e,41
[A]e,44
[A]e,47
[A]e,51
[A]e,54
[A]e,57
[A]e,61
[A]e,64
[A]e,67
[A]e,71
[A]e,74
[A]e,77
[A]e,81
[A]e,84
[A]e,87
[A]e,91
[A]e,94
[A]e,97
= ( 2/6 + a23 )r Ae

= ( 2/12 + a3 a6 )r Ae
= ( 2/12 + a3 a9 )r Ae
= a3 a2 r Ae
= a2 a6 r Ae
= a2 a9 r Ae
= ja2 r Ae/3
= ja2 r Ae/3
= ja2 r Ae/3
= ( 2/12 + a3 a6 )r Ae
= ( 2/6 + a26 )r Ae
= ( 2/12 + a6 a9 )r Ae
= a3 a5 r Ae
= a6 a5 r Ae
= a5 a9 r Ae
= ja5 r Ae/3
= ja5 r Ae/3
= ja5 r Ae/3
= ( 2/12 + a3 a9 )r Ae
= ( 2/12 + a6 a9 )r Ae
= ( 2/6 + a29 )r Ae
= a3 a8 r Ae
= a6 a8 r Ae
= a9 a8 r Ae
= ja8 r Ae/3
= ja8 r Ae/3
= ja8 r Ae/3
[A]e,12
[A]e,15
[A]e,18
[A]e,22
[A]e,25
[A]e,28
[A]e,32
[A]e,35
[A]e,38
[A]e,42
[A]e,45
[A]e,48
[A]e,52
[A]e,55
[A]e,58
[A]e,62
[A]e,65
[A]e,68
[A]e,72
[A]e,75
[A]e,78
[A]e,82
[A]e,85
[A]e,88
[A]e,92
[A]e,95
[A]e,98
= a3 a2 r Ae
= a3 a5 r Ae
= a3 a8 r Ae
= ( 2/6 + a22 )r Ae
= ( 2/12 + a2 a5 )r Ae
= ( 2/12 + a2 a8 )r Ae
= ja3 r Ae/3
= ja3 r Ae/3
= ja3 r Ae/3
= a2 a6 r Ae
= a6 a5 r Ae
= a6 a8 r Ae
= ( 2/12 + a2 a5 )r Ae
= ( 2/6 + a25 )r Ae
= ( 2/12 + a5 a8 )r Ae
= ja6 r Ae/3
= ja6 r Ae/3
= ja6 r Ae/3
= a2 a9 r Ae
= a5 a9 r Ae
= a9 a8 r Ae
= ( 2/12 + a2 a8 )r Ae
= ( 2/12 + a5 a8 )r Ae
= ( 2/6 + a28 )r Ae
= ja9 r Ae/3
= ja9 r Ae/3
= ja9 r Ae/3
88
[A]e,13
[A]e,16
[A]e,19
[A]e,23
[A]e,26
[A]e,29
[A]e,33
[A]e,36
[A]e,39
[A]e,43
[A]e,46
[A]e,49
[A]e,53
[A]e,56
[A]e,59
[A]e,63
[A]e,66
[A]e,69
[A]e,73
[A]e,76
[A]e,79
[A]e,83
[A]e,86
[A]e,89
[A]e,93
[A]e,96
[A]e,99
= ja2 r Ae/3
= ja5 r Ae/3
= ja8 r Ae/3
= ja3 r Ae/3
= ja6 r Ae/3
= ja9 r Ae/3
= (a23 + a22 )r Ae
= (a3 a6 + a2 a5 )r Ae
= (a3 a9 + a2 a8 )r Ae
= ja2 r Ae/3
= ja5 r Ae/3
= ja8 r Ae/3
= ja3 r Ae/3
= ja6 r Ae/3
= ja9 r Ae/3
= (a3 a6 + a2 a5 )r Ae
= (a26 + a25 )r Ae
= (a6 a9 + a5 a8 )r Ae
= ja2 r Ae/3
= ja5 r Ae/3
= ja8 r Ae/3
= ja3 r Ae/3
= ja6 r Ae/3
= ja9 r Ae/3
= (a3 a9 + a2 a8 )r Ae
= (a6 a9 + a5 a8 )r Ae
= (a29 + a28 )r Ae
7 Annex
7.2 Element A-Matrix - isotropic material

[A]0e,12 = a3 a2 r Ae
[A]0e,13 = a2 r Ae/3
[A]0e,14 = ( 2/12 + a3 a6 )r Ae [A]0e,15 = a3 a5 r Ae
[A]0e,16 = a5 r Ae/3
[A]0e,17 = ( 2/12 + a3 a9 )r Ae [A]0e,18 = a3 a8 r Ae
[A]0e,19 = a8 r Ae/3
[A]0e,21 = a3 a2 r Ae
[A]0e,22 = ( 2/6 + a22 )r Ae
[A]0e,23 = a3 r Ae/3
[A]0e,24 = a2 a6 r Ae
[A]0e,25 = ( 2/12 + a2 a5 )r Ae [A]0e,26 = a6 r Ae/3
[A]0e,27 = a2 a9 r Ae
[A]0e,28 = ( 2/12 + a2 a8 )r Ae [A]0e,29 = a9 r Ae/3
[A]0e,31 = a2 r Ae/3
[A]0e,32 = a3 r Ae/3
[A]0e,33 = (a23 + a22 )r Ae
[A]0e,34 = a2 r Ae/3
[A]0e,35 = a3 r Ae/3
[A]0e,36 = (a3 a6 + a2 a5 )r Ae
[A]0e,37 = a2 r Ae/3
[A]0e,38 = a3 r Ae/3
[A]0e,39 = (a3 a9 + a2 a8 )r Ae
[A]0e,11 = ( 2/6 + a23 )r Ae
[A]0e,41 = ( 2/12 + a3 a6 )r Ae [A]0e,42 = a2 a6 r Ae
[A]0e,43 = a2 r Ae/3
[A]0e,44 = ( 2/6 + a26 )r Ae
[A]0e,45 = a6 a5 r Ae
[A]0e,46 = a5 r Ae/3
[A]0e,47 = ( 2/12 + a6 a9 )r Ae [A]0e,48 = a6 a8 r Ae
[A]0e,49 = a8 r Ae/3
[A]0e,51 = a3 a5 r Ae
[A]0e,52 = ( 2/12 + a2 a5 )r Ae [A]0e,53 = a3 r Ae/3
[A]0e,54 = a6 a5 r Ae
[A]0e,55 = ( 2/6 + a25 )r Ae
[A]0e,57 = a5 a9 r Ae
[A]0e,58 = ( 2/12 + a5 a8 )r Ae [A]0e,59 = a9 r Ae/3
[A]0e,61 = a5 r Ae/3
[A]0e,62 = a6 r Ae/3
[A]0e,63 = (a3 a6 + a2 a5 )r Ae
[A]0e,64 = a5 r Ae/3
[A]0e,65 = a6 r Ae/3
[A]0e,66 = (a26 + a25 )r Ae
[A]0e,67 = a5 r Ae/3
[A]0e,68 = a6 r Ae
[A]0e,69 = (a6 a9 + a5 a8 )r Ae
[A]0e,56 = a6 r Ae/3
[A]0e,71 = ( 2/12 + a3 a9 )r Ae [A]0e,72 = a2 a9 r Ae
[A]0e,73 = a2 r Ae/3
[A]0e,74 = ( 2/12 + a6 a9 )r Ae [A]0e,75 = a5 a9 r Ae
[A]0e,76 = a5 r Ae/3
[A]0e,77 = ( 2/6 + a29 )r Ae
[A]0e,78 = a9 a8 r Ae
[A]0e,79 = a8 r Ae/3
[A]0e,81 = a3 a8 r Ae
[A]0e,82 = ( 2/12 + a2 a8 )r Ae [A]0e,83 = a3 r Ae/3
[A]0e,84 = a6 a8 r Ae
[A]0e,85 = ( 2/12 + a5 a8 )r Ae [A]0e,86 = a6 r Ae
[A]0e,87 = a9 a8 r Ae
[A]0e,88 = ( 2/6 + a28 )r Ae
[A]0e,89 = a9 r Ae/3
[A]0e,91 = a8 r Ae/3
[A]0e,92 = a9 r Ae/3
[A]0e,93 = (a3 a9 + a2 a8 )r Ae
[A]0e,94 = a8 r Ae/3
[A]0e,95 = a9 r Ae/3
[A]0e,96 = (a6 a9 + a5 a8 )r Ae
[A]0e,97 = a8 r Ae/3
[A]0e,98 = a9 r Ae/3
[A]0e,99 = (a29 + a28 )r Ae
89
7 Annex
7.3 Element A-Matrix - anisotropic material

[A]e,11
[A]e,12
[A]e,13
[A]e,14
[A]e,15
[A]e,16
[A]e,17
[A]e,18
[A]e,19
[A]e,21
[A]e,22
[A]e,23
[A]e,24
[A]e,25
[A]e,26
[A]e,27
[A]e,28
[A]e,29
[A]e,31
[A]e,32
[A]e,33
[A]e,34
[A]e,35
[A]e,36
[A]e,37
[A]e,38
[A]e,39
= 2 p22 Ae/6 + p33 a23 Ae + j (p32 a3 Ae/3 p23 a3 Ae/3)

= 2 p21 Ae/6 p33 a2 a3 Ae + j (p23 a2 Ae/3 p31 a3 Ae/3)
= p32 a2 a3 Ae p31 a23 Ae + j (p21 a3 Ae/3 p22 a2 Ae/3)
= 2 p22 Ae/12 + p33 a3 a6 Ae + j (p32 a3 Ae/3 p23 a6 Ae/3)
= p32 a3 a5 Ae p31 a3 a6 Ae + j (p21 a6 Ae/3 p22 a5 Ae/3)
= 2 p12 Ae/6 p33 a2 a3 Ae j (p32 a2 Ae/3 p13 a3 Ae/3)
= 2 p11 Ae/6 + p33 a22 Ae + j (p31 a2Ae/3 p13 a2 Ae/3)
= p31 a2 a3 Ae p32 a22 Ae + j (p12 a2 A3/3 p11 a3 Ae/3)
= p23 a2 a3 Ae p13 a23 Ae j (p12 a3 Ae/3 p22 a2 Ae/3)
= p11 a23 Ae p21 a2 a3 Ae p12 a2 a3 Ae + p22 a22 Ae
= p11 a3 a6 Ae p21 a2 a6 Ae p12 a3 a5 Ae + p22 a2 a5 Ae
90
7 Annex
[A]e,41
[A]e,42
[A]e,43
[A]e,44
[A]e,45
[A]e,46
[A]e,47
[A]e,48
[A]e,49
[A]e,51
[A]e,52
[A]e,53
[A]e,54
[A]e,55
[A]e,56
[A]e,57
[A]e,58
[A]e,59
[A]e,61
[A]e,62
[A]e,63
[A]e,64
[A]e,65
[A]e,66
[A]e,67
[A]e,68
[A]e,69
= 2 p22 Ae/12 + p33 a3 a6 Ae j (p23 a3 Ae/3 p32 a6 Ae/3)

= p32 a2 a6 Ae p31 a3 a6 Ae j (p22 a2 Ae/3 p21 a3 Ae/3)
91
7 Annex
[A]e,71
[A]e,72
[A]e,73
[A]e,74
[A]e,75
[A]e,76
[A]e,77
[A]e,78
[A]e,79
[A]e,81
[A]e,82
[A]e,83
[A]e,84
[A]e,85
[A]e,86
[A]e,87
[A]e,88
[A]e,89
[A]e,91
[A]e,92
[A]e,93
[A]e,94
[A]e,95
[A]e,96
[A]e,97
[A]e,98
[A]e,99

= 2 p11 Ae/12 + p33 a5 a8 Ae j (p13 a5 Ae/3 31 a8 Ae/3)
92
7 Annex
7.4 Element A-Matrix - anisotropic material

[A]0e,11 = 2 p022 Ae/6 + p033 a23 Ae p0032 a3 Ae/3 + p0023 a3 Ae/3
[A]0e,12 = 2 p021 Ae/6 p033 a2 a3 Ae p0023 a2 Ae/3 + p0031 a3 Ae/3
[A]0e,13 = p021 a3 Ae/3 p022 a2 Ae/3 p0031 a23 Ae + p0032 a2 a3 Ae
[A]0e,14 = 2 p022 Ae/12 + p033 a3 a6 Ae p0032 a3 Ae/3 + p0023 a6 Ae/3
[A]0e,16 = p021 a6 Ae/3 p022 a5 Ae/3 p0031 a3 a6 Ae + p0032 a3 a5 Ae
[A]0e,21 = 2 p012 Ae/6 p033 a2 a3 Ae + p0032 a2 Ae/3 p0013 a3 Ae/3
[A]0e,23 = p012 a2 A3/3 p011 a3 Ae/3 p0032 a22 Ae + p0031 a2 a3 Ae
[A]0e,31 = p012 a3 Ae/3 p022 a2 Ae/3 + p0013 a23 Ae p0023 a2 a3 Ae
[A]0e,33 = p011 a23 Ae p021 a2 a3 Ae p012 a2 a3 Ae + p022 a22 Ae
[A]0e,36 = p011 a3 a6 Ae p021 a2 a6 Ae p012 a3 a5 Ae + p022 a2 a5 Ae
93
7 Annex
[A]0e,41 = 2 p022 Ae/12 + p033 a3 a6 Ae + p0023 a3 Ae/3 p0032 a6 Ae/3
[A]0e,43 = p021 a3 Ae/3 p022 a2 Ae/3 + p0032 a2 a6 Ae p0031 a3 a6 Ae
94
7 Annex
95
7 Annex
7.5 Element B-Matrix
Ae/6
0
Ae/6
0
0
Ae/12
0
0
Ae/12
0
Ae/12
Ae/12
0
0
0
0
Ae/6
0
0
Ae/12
0
0
Ae/12
Ae/12
0
0
Ae/6
0
0
Ae/12
0
0
0
Ae/12
0
0
Ae/6
0
0
Ae/12
0
0
0
Ae/12
0
0
Ae/6
0
0
Ae/12
Ae/12
0
0
Ae/12
0
0
Ae/6
0
0
0
Ae/12
0
0
Ae/12
0
0
Ae/6
0
0
0
Ae/12
Ae/12
0
Ae/6
7.6 Derivation of Penalty Function Matrix P

k02
H H d =
( H ) r 1 ( H ) d +
( H ) ( H ) d
(7.1)
Z
0=
( H ) r 1 ( H ) d k02

Z
H H d + ( H ) ( H ) d
(7.2)
Apply FEM/Discretization [ H ]e = [N ]{ H }e
{ H }Te [Q] r 1 [Q]{ H }e d
Z
Je =
k02
{ H }Te [N ]T [N ]{ H }e d +
( [N ]{ H }e ) ( [N ]{ H }e ) d
(7.3)
Use derivative
0=
{ H }e
2[A]e { H }e
and equate zero to find the minimum.
k02 2[B]e { H }e
Z

+
( [N ]{ H }e ) ( [N ]{ H }e ) d
{ H }e
(7.4)
Definition of in this case = x y z
96
7 Annex
0=
2[A]e { H }e
k02 2[B]e { H }e
{ H }e
Z
([N ]{ H }e ) [N ]{ H }e d

(7.5)
0 = 2[A]e { H }e k02 2[B]e { H }e +
{ H }e [N ] [N ]{ H }e d
{ H }e
Z

2

0 = 2[A]e { H }e k0 2[B]e { H }e +
{ H }e [N ] [N ] d { H }e
{ H }e
R
Define a new penalty matrix [P ]e = [N ] [N ] d
Z
0 = 2[A]e { H }e k02 2[B]e { H }e +
{ H }e [P ]e { H }e
{ H }e
0 = 2[A]e { H }e k02 2[B]e { H }e + 2[P ]e { H }e
0 = [A]e { H }e k02 [B]e { H }e + [P ]e { H }e
0 = ([A]e + [P ]e ) { H }e k02 [B]e { H }e
(7.6)
(7.7)
(7.8)
(7.9)
(7.10)
(7.11)
7.7 Penalty-Function Matrix P
a2 a2 Ae a2 a3 Ae
a3 a2 Ae a3 a3 Ae
ja2 Ae ja3 Ae
3
3
a5 a2 Ae a5 a3 Ae
a6 a2 Ae a6 a3 Ae
ja2 Ae ja3 Ae
3
3
a8 a2 Ae a8 a3 Ae
a9 a2 Ae a9 a3 Ae
a2 A3e a3 A3e
ja2 A3e a2 a5 Ae a2 a6 Ae
2 A6e
ja5 A3e ja6 A3e
2 A12e
ja5 A3e ja6 A3e
Ae
ja8 3 a8 a5 Ae a8 a6 Ae
j 2 A12e
a5 A3e a6 A3e
2 A12e
ja8 A3e ja9 A3e
2 A6e
ja8 A3e ja9 A3e
Ae
ja8 3 a8 a8 Ae a8 a9 Ae
j 2 A12e
a8 A3e a9 A3e
ja2 A3e
ja3 A3e
2 A12e
ja5 A3e
ja6 A3e
2 A12e
ja8 A3e
ja9 A3e
j 2 A6e
7.8 Derivation of Penalty Function Matrix P
{ H }e = [L]{ H }0e
0 = [A]0e { H }0e k02 [B]0e { H }0e +
0 ([L]{ H }e ) [P ]e ([L]{ H }e )
{ H }e
0
0
2
0
0 = 2[A]0
e { H }e k0 2[B]e { H }e +
0 { H }e [L] [P ]e [L]{ H }e
{ H }e
97
(7.12)
(7.13)
7 Annex
By defining a new matrix [P ]0e = [L] [P ]e [L]
0
0
2
0
0 = 2[A]0
e { H }e k0 2[B]e { H }e +
0 0
0
0 { H }e [P ]e { H }e
{ H }e
0
0
0
0
2
0
0 = 2[A]e { H }e k0 2[B]e { H }e + 2[P ]0
e { H }e
0
0
0
0
0
2
0 = [A]0
e { H }e k0 [B]e { H }e + [P ]e { H }e
0
0
0
2
0
0 = ([A]0
e + [P ]e ) { H }e k0 [B]e { H }e
(7.14)
(7.15)
(7.16)
(7.17)
Now the coefficient matrices are real symmetric, so
0 = ([A]0e + [P ]0e ) { H }0e k02 [B]0e { H }0e
(7.18)
7.9 Penalty-Function Matrix P
a2 a2 Ae a2 a3 Ae
a3 a2 Ae a3 a3 Ae
a2 Ae a3 Ae
3
3
a5 a2 Ae a5 a3 Ae
a6 a2 Ae a6 a3 Ae
a2 Ae a3 Ae
3
3
a8 a2 Ae a8 a3 Ae
a9 a2 Ae a9 a3 Ae
a2 A3e a3 A3e
a2 A3e a2 a5 Ae a2 a6 Ae
2 A6e
a5 A3e a6 A3e
Ae
a5 3 a5 a5 Ae a5 a6 Ae
2 A12e
a5 A3e a6 A3e
2 A12e
a5 A3e a6 A3e
2 A12e
a8 A3e a9 A3e
Ae
a5 3 a5 a8 Ae a5 a9 Ae
2 A6e
a8 A3e a9 A3e
2 A12e
a8 A3e a9 A3e
a2 A3e
a3 A3e
2 A12e
a5 A3e
a6 A3e
2 A12e
a8 A3e
a9 A3e
2 A6e
7.10 Derivation of Excess Carrier Concentration Boltzmann Approximation

EC Ef n
n = NC exp
kB T
(7.19)
Ef p EV
p = NV exp
kB T
E0 = q 0
EC = E0 q
EV = E0 q Eg
Derivation for electrons:
98

.
(7.20)
(7.21)
(7.22)
(7.23)
7 Annex

Ef n EC
n = NC exp
kB T

NC
q n E0 + q +
n = ni
exp
ni
kB T

NC
q n E0 + q +
n = ni exp ln
+
ni
k T

B

1
NC
n = ni exp
kB T ln
q n q 0 + q +
kB T
ni

kB T
NC
ln
n 0 + +
n = ni exp
kB T
q
ni
q

q
kB T
NC
n = ni exp
n + 0 +
ln
k T
q
q
ni

B
q
( n + n )
n = ni exp
kB T

q
q n
q n
+
n = ni exp
kB T
kB T
kB T

q
q n
q n
n = ni exp
exp
exp
kB T
kB T
kB T
0
n = ni exp() n exp(n )

Derivation for holes:
99
(7.24)
(7.25)
(7.26)
(7.27)
(7.28)
(7.29)
(7.30)
(7.31)
(7.32)
(7.33)
7 Annex

EV Ef p
p = NV exp
kB T

NV
E0 q Eg + q p
p = ni
exp
ni
kB T

NV
E0 q Eg + q p
p = ni exp ln
+
ni
kB T

1
NV
p = ni exp
kB T ln
+ q 0 q Eg + q p
kB T
ni

kB T
NV
Eg
q
p +
ln
+ 0
p = ni exp
kB T
q
ni
q
q

q
kB T
NV
Eg
p = ni exp
p +
ln
+ 0
kB T
q
ni
q
q

q
(p + p )
p = ni exp
kB T

q p
q
q p
+
p = ni exp
kB T
kB T
kB T

q p
q
q p
p = ni exp
exp
exp
kB T
kB T
kB T
0
p = ni p exp() exp(p )

(7.34)
(7.35)
(7.36)
(7.37)
(7.38)
(7.39)
(7.40)
(7.41)
(7.42)
(7.43)
7.11 Derivation of Excess Carrier Concentration - Fermi

Dirac Function

Ef n EC
n = NC F1/2
= NC F1/2 (n )
kB T

EV Ef p
p = NV F1/2
= NV F1/2 (p )
kB T

100
(7.44)
(7.45)
7 Annex
ni
NC F1/2 (n )
ni
ni

NC F1/2 (n )
n=
Eg
NC NV exp 2kB T

NC
Eg
exp
F1/2 (n )
n = ni
2 kB T
NC NV
r

NC
Eg
exp
F1/2 (n )
n = ni
NV
2 kB T
r

NC
Eg
exp(n )
n = ni
exp
F1/2 (n )
NV
2 kB T
exp(n )
r

F1/2 (n )
Eg
NC
exp
exp(n )
n = ni
NV
2 kB T
exp(n )
n=
(7.46)
(7.47)
(7.48)
(7.49)
(7.50)
(7.51)
From this point, the energy band diagram must be taken into account and the different
energy levels have to be seen in context.
E0
El
EC
EV
Ef n
Ef p
= E0
= E0 q
= E0 q
= E0 q Eg
= q n
= q p
(7.52)
(7.53)
(7.54)
(7.55)
(7.56)
(7.57)
With those expressions, the Fermi energy can be written in a different way:
Ef n EC
kB T
q n (E0 q )
=
kB T
q n E0 + q +
=
kB T
q ( n ) E0 +
=
kB T
n =
101
(7.58)
(7.59)
(7.60)
(7.61)
7 Annex

F1/2 (n )
q ( n ) E0 +
n = ni
exp
(7.62)
kB T
exp(n )
r

F1/2 (n )
NC
Eg
q ( n ) E0 +
= ni
exp
+
(7.63)
NV
2 kB T
kB T
exp(n )
r

Eg/2 + q ( ) E +
F1/2 (n )
NC
n
0
exp
(7.64)
= ni
NV
kB T
exp(n )

Eg/2 E +
F1/2 (n )
q
q n
1 NC
0
= ni exp
exp
exp
ln
+
kB T
kB T
2 NV
kB T
exp(n )
(7.65)
NC
exp
NV
Eg
2 kB T
The derivation of the holes charge density is very similar to the one, showed above.
p = NV F1/2 (p )
ni
p=
NV F1/2 (p )
ni
ni
NV F1/2 (p )

p=
NC NV exp 2kEBgT

NV
Eg
p = ni
exp
F1/2 (p )
2 kB T
NC NV
r

Eg
NV
exp
p = ni
F1/2 (p )
NC
2 kB T
r

Eg
exp(p )
NV
exp
F1/2 (p )
p = ni
NC
2 kB T
exp(p )
r

F1/2 (p )
NV
Eg
p = ni
exp
exp(p )
NC
2 kB T
exp(p )
EV Ef p
kB T
E0 q Eg + q p
=
kB T
E0 Eg + q (p )
=
kB T
p =
(7.66)
(7.67)
(7.68)
(7.69)
(7.70)
(7.71)
(7.72)
(7.73)
(7.74)
(7.75)
(7.76)
102
7 Annex

F1/2 (p )
E0 Eg + q (p )
p = ni
exp
(7.77)
kB T
exp(p )
r

F1/2 (p )
NV
Eg
E0 Eg + q (p )
p = ni
exp
+
(7.78)
NC
2 kB T
kB T
exp(p )
r

Eg/2 + E E + q ( )
F1/2 (p )
NV
0
g
p
exp
(7.79)
p = ni
NC
kB T
exp(p )

Eg/2 E +
F1/2 (p )
q
q p
1 NC
0
p = ni exp
exp
exp ln
kB T
kB T
2 NV
kB T
exp(p )
(7.80)
NV
exp
NC
Eg
2 kB T
7.12 Derivation of the linearized Poisson Equation -

By applying equation 2.84 on equation 2.102:

1
i+1 i
i1 i
i+0.5
+ i0.5
=
kx,i
hx,i
hx,i1
q
q
q
(pni nni ) +
(pni + nni ) i
Ci
VT
VT
VT

ni+1 ni
ni1 ni
1
i+0.5
+ i0.5
kx,i
hx,i
hx,i1
(7.81)
i+0.5
i0.5
(i+1 i ) +
(i1 i ) =
kx,i hx,i
kx,i hx,i1
q
q
q
(pni nni ) +
(pni + nni ) i
Ci
VT
VT
VT

ni+1 ni
ni1 ni
1
i+0.5
+ i0.5
kx,i
hx,i
hx,i1
(7.82)
i+0.5
i+0.5
i0.5
i0.5
i+1
i +
i1
i =
kx,i hx,i
kx,i hx,i
kx,i hx,i1
kx,i hx,i1
q
q
q
(pni nni ) +
(pni + nni ) i
Ci
VT
VT
VT

ni+1 ni
ni1 ni
1
i+0.5
+ i0.5
kx,i
hx,i
hx,i1
(7.83)

i+0.5
i+0.5
i0.5
i0.5
i+1
+ i
+ i1
=
kx,i hx,i
kx,i hx,i kx,i hx,i1
kx,i hx,i1
q
q
q
(pni nni ) +
(pn + nn ) i
Ci
(7.84)
VT
VT
VT

ni+1 ni
ni1 ni
1
i+0.5
+ i0.5
kx,i
hx,i
hx,i1

103
7 Annex

i+0.5
+
i+1
kx,i hx,i

i0.5
i+0.5
+
i

i0.5
q
i1
(pni + nni ) i =
kx,i hx,i1
VT

ni+1 ni
ni1 ni
q
q
1
n
n
(pi ni )
Ci
i+0.5
+ i0.5
VT
VT
kx,i
hx,i
hx,i1

(7.85)
7.13 Derivation of the linearized Poisson Equation -


n+1
n+1
n+1
n+1
1
i+1 i
i1 i
i+0.5
+ i0.5
=
kx,i
hx,i
hx,i1

q2
pni pni (n+1

ni ) (nni + nni (n+1
ni )) + Ci
i
i
kB T
(7.86)
i0.5
i+0.5
n+1
n+1
(n+1
)+
(n+1
)=
i+1 i
i1 i
kx,i hx,i
kx,i hx,i1

q2
n+1
n
n
n
n
pni pni (n+1
))
+
C
i
i
i
i
i
i
i
kB T
(7.87)
i+0.5
i+0.5
i0.5
i0.5
n+1
n+1
)+
n+1
n+1
=
i+1
i
i1
i
kx,i hx,i
kx,i hx,i
kx,i hx,i1
kx,i hx,i1
(7.88)

q2
q2
n+1
n
n
n
(pni nni )
pni (n+1
)
+
C
i
i
i
i
i
i
kB T
kB T

i+0.5
i+0.5
i0.5
i0.5
n+1
n+1
+ i
+ i1
=
kx,i hx,i
kx,i hx,i1

q
q
(pni nni )
pni n+1 + pni n nni n+1
+ nni ni + Ci
i
VT
VT
(7.89)
n+1
i+1

i+0.5
i+0.5
i0.5
i0.5
n+1
n+1
+ i
+ i1
=
kx,i hx,i
kx,i hx,i1
q
q
q
(pni nni ) +
(pni + nni ) n+1
((pni + nni ) ni + Ci )
i
VT
VT
VT
(7.90)
n+1
i+1
104
7 Annex

i+0.5
+
kx,i hx,i

i+0.5
i0.5
n+1
i
+

q
i0.5
n+1
i1
(pni + nni ) n+1

=
i
kx,i hx,i1
VT
q
q
(pni nni )
((pni + nni ) ni + Ci )
VT
VT
n+1
i+1
(7.91)
7.14 Adaptation of Boltzmann Transport and Continuity

Equations for Electrons - Boltzmann
Approximation
R = (n n n )

n = ni exp
q
kB T

q n
q n
exp
exp
kB T
kB T
(7.92)
(7.93)

q
q n
q n
R = ni n exp
exp
exp
n
(7.94)
kB T
kB T
kB T

q n
q
q n
q
exp

exp
R = ni n exp
kB T
kB T
kB T
kB T
(7.95)

Rq
q n
q
q n
= ni n exp
exp
exp
(7.96)
kB T
kB T
kB T
kB T
R
VT
R
VT
R
VT
R
VT
= (ni n exp() exp(n0 ) n )
(7.97)
= (ni n exp( + n0 ) n )
(7.98)
= (ni n exp(Ue ) n )
(7.99)
= (n exp(Ue ) n )
105
(7.100)
7 Annex

Equations for Electrons - Fermi Dirac Function
R = (n n n )
(7.101)

q n
n = ni exp() exp
exp() n
kB T
(7.102)

q n
R = ni exp() exp
exp() n n n
kB T

q n
R = ni n exp() n exp() exp
n
kB T

q n
kB T
exp
R = ni n exp() n exp()
q
k T

B
Rq
q n
= ni n exp() n exp() exp
kB T
kB T
(7.103)
(7.104)
(7.105)
(7.106)
(7.107)
R
= (ni n n exp() exp() n )
VT
R
= (ni n n exp() exp() n )
VT
R
= (ni n exp(ln(n ) + + ) n )
VT
R
= (ni n exp(Ue ) n )
VT
(7.108)
(7.109)
(7.110)
(7.111)
7.16 Derivation of the linearized Boltzmann Transport

and Continuity Equations for Electrons

R
1
n,i+1 n,i
n,i1 n,i
=
n,i+0.5 exp(Ue )n,i+0.5
+ n,i0.5 exp(Ue )n,i0.5
VT
kx,i
hx,i
hx,i1
(7.112)
106
7 Annex
n,i+0.5 exp(Ue )n,i+0.5

R
kx,i =
(n,i+1 n,i )+
VT
hx,i
(n,i1 n,i )
hx,i1
(7.113)
R
kx,i =
VT
n,i+0.5 exp(Ue )n,i+0.5
n,i+1
hx,i
n,i+0.5 exp(Ue )n,i+0.5
n,i +
hx,i
n,i1
n,i
hx,i1
hx,i1
(7.114)

Equations for Holes - Boltzmann Approximation

p = ni exp
q p
kB T
q
exp
kB T

exp
q p
kB T

(7.115)

q
q p
q p
R = ni p exp
exp
exp
p
(7.116)
kB T
kB T
kB T

q p
kB T
q p
q
exp
exp
R = ni p exp
kB T
kB T
q
kB T
(7.117)

qR
q
q p
q p
= ni p exp
exp
exp
(7.118)
kB T
kB T
kB T
kB T

qR
= ni p exp() exp(p0 ) p
(7.119)
kB T

R
= ni p exp( + p0 ) p
(7.120)
VT
R
= (ni p exp(Up ) p )
(7.121)
VT
107
7 Annex

Equations for Holes - Fermi Dirac Function

q
q p
1 NC
p = ni exp
exp
exp ln
kB T
kB T
2 NV
Eg/2
E0 +
kB T
p = ni exp() p exp() p
F1/2 (p )
exp(p )
(7.122)
(7.123)

q p
q
exp() exp
p
(7.124)
R = ni p p exp
kB T
kB T

q
kB T
q p
R = ni p p exp
exp()
exp
kB T
q
kB T
(7.125)

qR
q p
q
exp() exp
(7.126)
= ni p p exp
kB T
kB T
kB T
qR
= (ni p p exp() exp() p )
(7.127)
kB T
R
= (ni p exp( + ln(p )) p )
(7.128)
VT
R
= (ni p exp(Up ) p )
(7.129)
VT
R
= (p exp(Up ) p )
(7.130)
VT
(7.131)
7.19 Derivation of the linearized Boltzmann Transport

and Continuity Equations for Holes

1
p,i+1 p,i
p,i1 p,i
R=
p,i+0.5 exp(Up )p,i+0.5
+ p,i0.5 exp(Up )p,i0.5
kx,i
hx,i
hx,i1
(7.132)
p,i+0.5 exp(Up )p,i+0.5
(p,i+1 p,i )+
hx,i
(p,i1 p,i )
hx,i1
R kx,i =
108
(7.133)
7 Annex
R kx,i =
p,i+0.5 exp(Up )p,i+0.5
hx,i
p,i+0.5 exp(Up )p,i+0.5
hx,i
hx,i1
hx,i1
p,i+1
p,i +
(7.134)
p,i1
p,i
7.20 Electronic Density and Potential Distribution of

RTD
The following figure is taken from [16]. It shows the Electronic density and Poisson
potential plotted for an applied bias of 0.22V, corresponding to the valley value.
Figure 7.1: Concuction band and electron density of RTD [16]
109
7 Annex
7.21 Taylor Series of Hole and Electron Concentration Boltzmann Approximation

p() = p()|0 +
p() = p()|0 +
p() = p()|0 +
p() = p()|0

d
p() ( 0 )
d
0

d
ni exp() p exp(p0 ) ( 0 )
d
0

d
0
ni exp(p ) p
[exp()] ( 0 )
d
0

0

ni exp(p ) p exp() ( 0 )
0
p() = p()|0 p()|0 ( 0 )
(7.135)
(7.136)
(7.137)
(7.138)
(7.139)
7.22 Taylor Series of Hole and Electron Concentration Fermi Dirac Function
p() = p()|0
p() = p()|0
p() = p()|0

d
+
p() ( 0 )
d
0
(7.140)

d
[ni exp() p exp() p ] ( 0 )
+
d
0

d
[exp()] ( 0 )
+ ni p exp() p
d
(7.141)
(7.142)
p() = p()|0 ni p exp() p exp()|0 ( 0 )
(7.143)
p() = p()|0 p()|0 ( 0 )
(7.144)
7.23 Derivation of Modified Eigenvalue Equation due to

Phase Shift
Z
Je =
{ H }0
1 [Q][L]{ H }0e d 2
e [L] [Q]
Je = { H }0
e
T
{ H }0
[N ][L]{ H }0e d
e [L] [N ]
[L] [Q]
[Q][L] d { H }0e 2 { H }0
e
Je = { H }0
e [L]
[L] [N ]T
[N ][L] d { H }0e
[Q]
[Q] d [L]{ H }0e 2 { H }0

e [L]
[N ]T
[N ] d [L]{ H }0e
0
0
2
Je = { H }0
e [L] [A]e [L]{ H }e { H }e [L] [B]e [L]{ H }e
110
7 Annex
0
0
0
0
2
0
Je = { H }0
e [A]e { H }e { H }e [B]e { H }e
0 Je = 0
{ H }e
h
0 0
0
0
0i
2
0
{
H
}
[A]
{
H
}
{
H
}
[B]
{
e
e
e
e
e H }e = 0
{ H }0e
h
h
0 0
0i
0
0i
2
0
{ H }e [A]e { H }e
{ H }e [B]e { H }e = 0
{ H }0e
{ H }0e
0
0
2
0
2{ H }0
e [A]e 2{ H }e [B]e = 0
0
0
2
0
{ H }0
e [A]e { H }e [B]e = 0
0
0
2
0
[A]0
e { H }e [B]e { H }e = 0
Falls jetzt [A]0e und [B]0e symmetrische Matrizzen sind, ohne komplexe Einheiten auf der
Diagonalen, dann:
[A]0e { H }0e 2 [B]0e { H }0e = 0
7.24 Material Parameters and Specific Equations

7.24.1 Modelling of Undisturbed Dielectric Function
To show the frequency dependence of the permittivity r , the following model is used.
All parameters and equations are taken from [1]:
(
r () = A0
f () +
1
E0
2 E0 + 0
3/2
)
f (so )
+ B0
(7.145)
with
f () =
h
i
1/2
1/2
2 (1 + ) (1 )
~
E0
~
so =
.
E0 + 0
=
(7.146)
(7.147)
(7.148)
A0 and B0 are parameters that can be determined due to experimental data. Those
parameters also depend on the Aluminium fraction
111
7 Annex
A0 = 6.3 + 19 x
B0 = 9.4 10.2 x.
(7.149)
(7.150)
In those equations, r is the real part of the dielectric constant, = 2c/ is the angular
frequency and E0 and E0 + 0 are critical point energies with E0 as the lowest-directgap-energy.
For the material system Alx Ga1x As, that is investigated in this work, the critical point
energies can be calculated with
E0 = 1.425 + 1.155 x + 0.37 x2
E0 + 0 = 1.765 + 1.115 x + 0.37 x2 .
(7.151)
(7.152)
Due to the fact that in this work only the lossless case is obtained, the calculated
permittivity directly leads to the effective index with
n()
p
r ().
(7.153)
7.24.2 Fermi Integrals

If Fermi Dirac functions are used instead of the Boltzmann approximation, it is necessary
to calculate the Fermi integrals of order 21 and 32 [8].
1
3
3/8
F1/2 () =
a
+ exp(eta)
4
(7.154)

a = 4 + 33.6 1 0.68 exp 0.17 ( + 1)2 + 50
(7.155)
1
5/2
a
+ exp()
2
(7.156)

4/9
a = ( + 2.64) + | 2.64|2.25 + 14.9
(7.157)

F3/2 () = 15
The error that is made with this approximation is about 1%.
112
7 Annex
7.24.3 Material Parameters - Alx Ga1x As

Bandgap
The distance between conduction band and the valence band is called energy gap. Since
heterojunctions are investigated, the energy gap can have discontinuities with respect
to the location [8].
Eg = (1.424 + 1.247 x)eV
Eg = (1.9 + 0.125 x + 0.143 x2 )eV
for 0 x 0.45
for 0.45 x 1
(7.158)
(7.159)
Electron Affinity
The electron affinity describes the amount of energy that is necessary to remove an
electron from the material. In the energy band diagram the electron affinity describes
the energy distance between the conduction band and the vacuum level [8].
For Alx Ga1x As it is
= (4.07 1.1 x)eV
= (3.64 0.14 x)eV
for 0 x 0.45
for 0.45 x 1
(7.160)
(7.161)
.
Electron and Hole mass
The electron mass in Alx Ga1x As can be calculated as follows.
me = 0.067 + 0.083 x
(7.162)
By calculating the hole mass in Alx Ga1x As heavy and light holes has to be taken into
account seperately.
mlp = 0.087 + 0.063 x
(7.163)
mhp = 0.62 + 0.14 x
(7.164)
The effective hole mass mZv that is needed to calculate the effective density of states for
parabolic bands Nv,par can be found by using the following expression.
mZv =
mhp
3/2
113
+ mlp
3/2 i2/3
(7.165)
7 Annex
Electron and Hole Mobility
The Carrier Mobility in Alx Ga1x As depends on the mol fraction x and the net impurity
atom concentrations Na + Nd and can be calculated due to theoretical models and
experimental data [15].
n/p (x, Na + Nd ) = f (x)
A
(1 +
Na +Nd/N0 )
(7.166)
This equation can be split in two parts. One part depends on the mol fraction and the
other one on the net doping. f (x) is called the composition dependend part and can
be taken from experimental data from Neumann et al. [15] for electrons or calculated
using the model of Sutherland et al. [15]. The functions can be seen in Figure 7.2. The
parameters used in the doping dependend part can also be taken from experimental
data:
data for electrons
data for holes
A = 7200cm2/V s
N0 = 3.1 1016 cm3
= 0.28
A = 320cm2/V s
N0 = 7.1 1016 cm3
= 0.3
Figure 7.2: Electron and hole mobilities in Gax Al1x As as a function of AlAs mol fraction x. The experimental data are from Neumann et al. [15]
114
7 Annex
Alternating Convergence Behaviour
A setup discretization combination that causes alternating results can be found in Figure
7.3.
Figure 7.3: Setup discretization combination that causes one of the described converging
behaviours (alternating results)
All other parameters were chosen as shown in section 5.
115
8 Annex 2
8.1 2D-Calculations
Numerical Methods 2D
Figure 8.1: Explanations for the Finite Differences Method approximation scheme in 2D

1 1 1
Ri+1,j + Ri,j
Ri1,j + Ri,j
Ri,j =
hx,i +
hx,i1 + ...
2 2 kx,i
2
2

Ri,j+1 + Ri,j
Ri,j1 + Ri,j
1 1
hy,i +
hy,i1
2 ky,j
2
2
exp(Ue )i+0.5,j =
(i,j
Ue,i+1,j Ue,i,j
.
exp(Ue,i,j ) exp(Ue,i+1,j )

1
i+1,j i,j
i1,j i,j
i,j ) =
i+0.5,j
+ i0.5,j
+
kx,i
hx,i
hx,i1

1
i,j+1 i,j
i,j1 i,j
i,j+0.5
+ i,j0.5
ky,j
hy,j
hy,j1
Solution of the Poisson Equation 2D

From here: Poisson Equation for , see equation 2.102:
116
(8.1)
(8.2)
8 Annex 2
( ) =
q
q
q
(pn nn ) +
(pn + nn )
C ( n ) (8.3)
VT
VT
VT
(8.4)
q
(pni,j
VT

1
i+1,j i,j
i1,j i,j
i+0.5,j
+ i0.5,j
+
kx,i
hx,i
hx,i1

1
i,j+1 i,j
i,j1 i,j
i,j+0.5
+ i,j0.5
=
ky,j
hy,j
hy,j1
q
q
nni,j ) +
(pni,j + nni,j ) i,j
Ci,j (i,j ni,j )
VT
VT
(8.5)
q
(pni,j
VT
i+0.5,j
i0.5,j
[i+1,j i,j ] +
[i1,j i,j ] +
kx,i hx,i
kx,i hx,i1
i,j0.5
i,j+0.5
[i,j+1 i,j ] +
[i,j1 i,j ] =
ky,j hy,j
ky,j hy,j1
q
q
nni,j ) +
Ci,j (i,j ni,j )
VT
VT
i+0.5,j
i+0.5,j
i0.5,j
i0.5,j
i+1,j
i,j +
i1,j
i,j +
kx,i hx,i
kx,i hx,i
kx,i hx,i1
kx,i hx,i1
i,j+0.5
i,j+0.5
i,j0.5
i,j0.5
i,j+1
i,j +
i,j1
i,j =
ky,j hy,j
ky,j hy,j
ky,j hy,j1
ky,j hy,j1
q
q
q
(pni,j nni,j ) +
Ci,j (i,j ni,j )
VT
VT
VT
(8.6)

i+0.5,j
i0.5,j
i+1,j
+ i1,j
+
kx,i hx,i
kx,i hx,i1

i+0.5,j
i0.5,j
i,j+0.5
i,j0.5
i,j
+
kx,i hx,i kx,i hx,i1 ky,j hy,j
ky,j hy,j1
(8.7)

i,j+0.5
i,j0.5
i,j+1
+ i,j1
=
ky,j hy,j
ky,j hy,j1
q
q
q
(pni,j nni,j ) +
Ci,j (i,j ni,j )
VT
VT
VT

i+0.5,j
i0.5,j
i+1,j
+ i1,j
+
kx,i hx,i
kx,i hx,i1

i+0.5,j
i0.5,j
i,j+0.5
i,j0.5
q
n
n
i,j
(pi,j + ni,j ) +
kx,i hx,i kx,i hx,i1 ky,j hy,j
ky,j hy,j1 VT
(8.8)

i,j+0.5
i,j0.5
i,j+1
+ i,j1
=
ky,j hy,j
ky,j hy,j1
q
q
(pni,j nni,j )
Ci,j (i,j ni,j )
VT
VT
117
8 Annex 2
Solution of the Boltzmann Transport and Continuity Equation 2D
From here solving Boltzmann transport and continutiy equation for electrons and
holes:
Begins with equation 2.107 for electrons:
R
= (n exp(Ue ) n )
VT
(8.9)
Ri,j
=
VT

1
n,i+1,j n,i,j
n,i1,j n,i,j
(n exp(Ue ))i+0.5,j
+ (n exp(Ue ))i0.5,j
+
kx,i
hx,i
hx,i1

1
n,i,j+1 n,i,j
n,i,j1 n,i,j
(n exp(Ue ))i,j+0.5
+ (n exp(Ue ))i,j0.5
ky,j
hy,j
hy,j1
(8.10)
Ri,j
=
VT
n,i+0.5,j exp(Ue )i+0.5,j
n,i0.5,j exp(Ue )i0.5,j
[n,i+1,j n,i,j ] +
[n,i1,j n,i,j ] +
kx,i hx,i
kx,i hx,i1
n,i,j0.5 exp(Ue )i,j0.5
n,i,j+0.5 exp(Ue )i,j+0.5
[n,i,j+1 n,i,j ] +
[n,i,j1 n,i,j ]
ky,j hy,j
ky,j hy,j1
(8.11)
Ri,j
=
VT
kx,i hx,i
kx,i hx,i1
ky,j hy,j
ky,j hy,j1

kx,i hx,i
n,i1,j
kx,i hx,i1
n,i,j+1
ky,j hy,j
n,i,j1
ky,j hy,j1
n,i+1,j
118
n,i,j +
n,i,j +
n,i,j +
n,i,j
(8.12)
8 Annex 2
Ri,j
=
VT

n,i+1,j
+ n,i1,j
+
kx,i hx,i
kx,i hx,i1

n,i,j
kx,i hx,i
kx,i hx,i1

n,i,j+0.5 exp(Ue )i,j+0.5 n,i,j0.5 exp(Ue )i,j0.5
+
ky,j hy,j
ky,j hy,j1

n,i,j+1
+ n,i,j1
ky,j hy,j
ky,j hy,j1
(8.13)
As already shown for the 1D solution, the Boltzmann transport and continuity equation
for holes can be solved in the same way.
119
List of Figures
2.1 Energy band diagram for a PIN (AlGaAs-GaAs-AlGaAs) diode with reference energy E0 = 4.6165 eV under equilibrium condition . . . . . . . .
2.2 Energy band diagram for a PIN (AlGaAs-GaAs-AlGaAs) diode with E0 =
4.6165 eV with applied bias V = 0.5 V on the left . . . . . . . . . . . .
2.3 Iteration Scheme 1 to calculate the potential distribution within a Semiconductor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.4 Iteration Scheme 2 to calculate the potential distribution within a Semiconductor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.5 Explanations for the Finite Differences Method approximation scheme in
equation 2.84 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.6 Wavy line as convergence behaviour . . . . . . . . . . . . . . . . . . .
2.7 Trend to second solution as convergence behaviour . . . . . . . . . . .
2.8 Alternating solution as convergence behaviour . . . . . . . . . . . . . .
2.9 Potential Distribution for a PIN structure with the materials AlGaAsGaAs-AlGaAs. 0.4 V is applied on left side - Iteration Scheme 1 . . . .
2.10 Difference in potential distribution between the two shown iteration
schemes 2.3 and 2.4 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.11 Difference in potential distribution between the two shown results created
by calculating or . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.12 Conduction band of the simulated RTD without any bias with reference
energy E0 = 4.7271 eV . . . . . . . . . . . . . . . . . . . . . . . . . . . .
2.13 Electric field distribution of the simulated RTD without any bias with
reference energy E0 = 4.7271 eV . . . . . . . . . . . . . . . . . . . . . . .
2.14 Potential distribution of the simulated RTD without any bias with reference energy E0 = 4.7271 eV . . . . . . . . . . . . . . . . . . . . . . . . .
2.15 Carrier concentrations of the simulated RTD without any bias with reference energy E0 = 4.7271 eV . . . . . . . . . . . . . . . . . . . . . . . .
2.16 Conduction band of the simulated RTD with an applied bias on the left
side V = 0.22 V and with reference energy E0 = 4.7271 eV . . . . . . .
2.17 Electric field distribution of the simulated RTD with an applied bias on
the left side V = 0.22 V and with reference energy E0 = 4.7271 eV . . .
2.18 Potential distribution of the simulated RTD with an applied bias on the
left side V = 0.22 V and with reference energy E0 = 4.7271 eV . . . . .
2.19 Carrier concentrations of the simulated RTD with an applied bias on the
left side V = 0.22 V and with reference energy E0 = 4.7271 eV . . . . .
120
2
5
8
9
18
25
26
26
27
27
28
29
30
30
31
31
32
32
33
List of Figures
2.20 Recombination rate of the simulated RTD with an applied bias on the left
side V = 0.22 V and with reference energy E0 = 4.7271 eV . . . . . . .
33
3.1 Index ellipsoid that can be used to described anisotropic properties [14] .
40
4.1
4.2
4.3
4.4
56
56
57
4.5
4.6
4.7
4.8
4.9
4.10
4.11
4.12
4.13
4.14
4.15
4.16
4.17
4.18
4.19
4.20
4.21
4.22
4.23
4.24
4.25
4.26
4.27
4.28
Spurious mode found on a nanowire setup . . . . . . . . . . . . . . . . .

quasi TE mode field plot with penalty factor = 0.05 . . . . . . . . . . .
quasi TE mode Field plot with penalty factor = 1 . . . . . . . . . . . .
Graphic to show the element number, local node number and global node
number . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Setup used to show the use of symmetry . . . . . . . . . . . . . . . . . .
Hy field of quasi-TE mode. Full structure was simulated. /k0 = nef f =
2.2640435754 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Hy field of quasi-TE mode. Half structure was simulated due to symmetry
conditions in this case. /k0 = nef f = 2.2632614265 . . . . . . . . . . . . .
Hx field of quasi-TE mode. Full structure was simulated. . . . . . . . . .
Hx field of quasi-TE mode. Half structure was simulated due to symmetry
conditions in this case . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Field profile along lines through the middle of the core . . . . . . . . . .
Field profile along lines through the middle of the core . . . . . . . . . .
Simulation Setup for penalty function investigation - buried waveguide
with Silica and Germanium doped Silica . . . . . . . . . . . . . . . . . .
Results of penalty function simulations . . . . . . . . . . . . . . . . . . .
Shows the difference in nef f depending on the way the penalty factor
was chosen . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Simulations to investigate the influence of the mesh density on the effective
index . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .
Benchmark-Process-Setup . . . . . . . . . . . . . . . . . . . . . . . . . .
permittivity tensor rotation around z-axis . . . . . . . . . . . . . . . . .
0 ...90 rotation around z-axis . . . . . . . . . . . . . . . . . . . . . . . .
permittivity tensor rotation around y-axis . . . . . . . . . . . . . . . . .
0 ...90 rotation around y-axis . . . . . . . . . . . . . . . . . . . . . . . .
permittivity tensor rotation around x-axis . . . . . . . . . . . . . . . . .
Benchmark-Process-Setup-uns . . . . . . . . . . . . . . . . . . . . . . . .
5.1 Simulation process combining the electrical and optical simulation . . . .

5.2 Chosen setup for combined simulation - electrical and optical . . . . . . .
5.3 Potential distribution and electric field E under equilibrium condition
121
58
63
64
64
65
65
66
66
67
68
69
69
70
71
71
71
72
73
73
73
74
74
74
75
75
76
77
78
List of Figures
5.4
5.5
5.6
5.7
5.8
5.9
5.10
5.11
5.12
5.13
5.14
5.15
5.16
5.17
5.18
Zoomed part of Figure 5.3, see left side: under equilibrium condition . . .
Conduction band edge EC under equilibrium condition . . . . . . . . . .
Electron density in m3 under equilibrium condition . . . . . . . . . . . .
Hole density in m3 under equilibrium condition . . . . . . . . . . . . . .
Carrier induced change of refractive index without applied bias . . . . . .
Mode profile of Hy field of quasi TE mode without applied bias . . . . .
Potential distribution and electric field E with 5 V reverse bias . . . .

Zoomed part of Figure 5.10, see left side: 5 V reverse bias . . . . . . . . .
Conduction band edge EC with 5 V reverse bias . . . . . . . . . . . . . .
Electron density in m3 with 5 V reverse bias . . . . . . . . . . . . . . .
Hole density in m3 with 5 V reverse bias . . . . . . . . . . . . . . . . . .
Carrier induced change of refractive index with 5 V reverse bias . . . . .
Ex with 5 V reverse bias, that causes the anisotropy . . . . . . . . . . .
Ey with 5 V reverse bias, that causes the anisotropy . . . . . . . . . . .
Electrooptic influence onto the permittivity tensor with 5 V reverse bias.
Due to symmetry, |xy | = |yx | . . . . . . . . . . . . . . . . . . . . . .
5.19 Difference between the effective indices of the fundamental quasi TE and
quasi TM modes in the chosen structure with respect to the applied bias
78
78
79
79
80
80
81
81
81
82
82
83
83
84
84
85
7.1 Concuction band and electron density of RTD [16] . . . . . . . . . . . . . 109

7.2 Electron and hole mobilities in Gax Al1x As as a function of AlAs mol
fraction x. The experimental data are from Neumann et al. [15] . . . . . 114
7.3 Setup discretization combination that causes one of the described converging behaviours (alternating results) . . . . . . . . . . . . . . . . . . . 115
8.1 Explanations for the Finite Differences Method approximation scheme in
2D . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116
122
Bibliography
[1] S. Adachi. Gaas, alas and al x ga 1-x as: Material parameters for use in research
and device applications. AIP Journal of Applied Physics, R1(No. 58), August 1985.
[2] A. Ahland. Transportphnomene und optische effekte in wellenleitermodulatoren
aus iii-v halbleitern. Masters thesis, TU Dortmund University, June 2000.
[3] B. R. Bennett, R. A. Soref, and J. A. Del Alamo. Carrier-induced change in refractive index of inp, gaas, and ingaasp. Journal of Quantum Electronics, 26(No. 1),
January 1990.
[4] K.-F. Berggren and B. E. Sernelius. Band-gap narrowing in heavily doped manyvalley semiconductors. Physical Review B, 24(No. 4), 1981.
[5] A. D. Berk. Variational principles for electromagnetic resonators and waveguides.
IRE Transaction on Antennas and Propagation, April 1956.
[6] B. A. Biegel. Quantum Electronic Device Simulation. PhD thesis, Stanford University, March 1997.
[7] J. Frejlich. Photorefractive Materials: Fundamental Concepts, Holographic Recording and Materials Characterization. John Wiley & Sons, Inc., 2007.
[8] C. Glingener. Analyse von optoelektronischen bauelementen. Masters thesis, TU
Dortmund University, 1995.
[9] C. Glingener, D. Schulz, and E. Voges. Modeling of optical waveguide modulators
on iii-v semiconductors. IEEE Journal of Quantum Electronics, Vol. 31(No. 1),
January 1995.
[10] W. Heywang and H. W. Ptzl. Bnderstruktur und Stromverlauf. Springer-Verlag,
1991.
[11] S. Hunklinger. Festkrperphysik. Oldenbourg, 2009.
[12] H. Ibach and H. Lth. Festkrperphysik. Springer, 2008.
[13] A. Konrad. High-order triangular finite elements for electromagnetic waves in
anisotropic media. IEEE Transactions on Microwave Theory and Techniques, MTT25(No. 5), May 1977.
123
Bibliography
[14] H. Li, F. Pan, Y. Wu, Y. Zhang, and X. Xie. Three-dimensional imaging based on
electronically adaptive liquid crystal lens. Virtual Journal for Biomedical Optics,
53(No. 33), 2014.
[15] T. Ohtoshi, K. Yamaguchi, C. Nagaoka, T. Uda, Y. Murayama, and N. Chinone. A
two-dimensional devide simulator of semiconductor lasers. Solid-State Electronics,
Vol. 30(No. 6):627638, 1987.
[16] O. Pinaud. Transient simulations of a resonant tunneling diode. Journal of Applied
Physics, Vol. 92(No. 4), August 2002.
[17] B. M. A. Rahman and A. Agrawal. Finite Element Modeling Methods for Photonics.
Artech House, 2013.
[18] B. M. A. Rahman and J. B. Davies. Variational principles for electromagnetic
resonators and waveguides. Journal of Lightwave Technology, LT-2(No. 5), October
1984.
[19] B. E. A. Saleh and M.C. Teich. Fundamentals of Photonics. John Wiley & Sons,
Inc., 1991.
[20] H. R. Schwarz. Numerische Mathematik. Teubner, 1988.
[21] W. Shockley and W. T. Jr. Read. Statistics of the recombination of holes and
electrons. Physical Review, September 1952.
[22] J. E. Sutherland and J. R. Hauser. A computer analysis of heterojunction and
graded composition solar cells. IEEE Transactions on Electron Devices, Vol ED24(No. 4), April 1977.
[23] J. L. Tinico. Quantenmechanische analyse des elektronentransports in halbleiterheterostrukturen. Masters thesis, TU Dortmund University, November 2001.
[24] L. Zhand, T. Cui, and H. Liu. A set of symmetric quadrature rules on triangles
and tetrahedra. Journal of Computionla Mathematics, 27(No. 1), 2009.
124
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numerical analysis

Scientific Cooperation between:

1st Supervisor : PD Dr.-Ing. Dirk Schulz

3 Modelling of the Dielectric Function . . . . . . . . . .

5 Combined Simulation Example . . . . . . . . . . . . . . . . . . . . . . . . . . 76

continuous vacuum level El

conduction band edge EC

Fermi Energy level Ef

Equilibrium Carrier Concentration

Excess Carrier Concentration

2.2 Simulation Process Flowchart

2.2.1 Initial Potential and Reference Energy

ni exp() p exp(p0 ) ni exp() n exp(n0 ) + C = 0

exp(B ) 1 exp(p0 ) exp(B ) 1 exp(n0 ) =

This quadratic equation can be solved in the following way

with the abbreviations

To avoid the problem that y 0 if

this equation can be changed in that

Fermi Dirac Functions

ni exp() p exp() p ni exp() n exp() n + C = 0

2.2.2 Poisson Equation

= 0 and Eg = const. the Poisson

It can be rewritten with E = grad and = q(Nd Na +pn) = q(pn+C) [22].

2.2.3 Boltzmann Continuity and Transport Equations

2.2.4 Boundary Conditions

Without an applied bias, no recombination or generation occurs.

n as normal vector on the boundary.

2.2.5 Recombination Models

For a degenerated semiconductor nl and pl are calculated with

The time constants n/p is supposed to be constant.

Raug = Caug n (n p n2i )

Caug = 1 1029 cm6/s

Rsp = Bsp (n p n2i ).

The parameter Bsp is assumed to be constant.

Bsp = 1.52 1010 cm3/s

2.3 Numerical Techniques

2.3.1 Finite Difference Method

A description of the used parameters can be found in Figure 2.5.

2.3.3 Averaging and Smoothness

2.4 Numerical Solution of Poisson and Boltzmann

If instead of is calculated, the equations 2.90 and 2.91 have to be adapted

Taylor Series of Carrier Densities applying Fermi Dirac Functions

A 2D version of this equation can be found in Annex 8.1.

A 2D version of this equation can be found in Annex 8.1.

A 2D version of this equation can be found in Annex 8.1.

In this equation, R is the recombination rate, VT the thermal voltage, n = ni n , the

The Finite Difference

At this point The Scharfetter-Gummel-Algorithm (2.86) can be additionally applied to

2.5 Matrix Equilibration

2.6 Material Parameters and Specific Equations

2.7 Convergence Behaviour

Figure 2.6: Wavy line as convergence behaviour

Figure 2.7: Trend to second solution as convergence behaviour

Figure 2.8: Alternating solution as convergence behaviour

2.8 Simulation Results

2.8.1 Difference due to iteration schemes

applied bias [V]

similar to the suggested value by [6].

2.8.2 Difference due to chosen variable or

applied bias [V]

2.8.3 Resonant Tunneling Diode

conduction band EC [eV]

with s as static permittivity and as carrier density.

The change in refractive index n can be calculated by considering = r i =

By introducing the relative permittivity r = /0 = 1/n2 and considering an incremental

x,x x,y x,z

Some changes can be applied to this equation by using = 0 r , = 0 r , 0 0 = 1/c20

{ H }Te [Q] r 1 [Q]{ H }e d k02

{ H }Te [Q] r 1 [Q]{ H }e d k02

{ H }Te [Q] r 1 [Q]{ H }e d

or for the anisotropic case with r as tensor

[Q] r 1 [Q] d [L] = [L] [A]e [L],

0yy 0zz + 00yz 00zy

adj() = [Cof ()]T