EEE 352: LECTURE 13

The Kronig-Penney ModelA Unified Model

* Solving for tunneling through the potentials
between the atoms
* Introducing periodicity into the wave solutions
Electron bands
Energy gaps
Effective Mass
http://www.fulton.asu.edu/~ferry/EEE 352.htm

+ + +
ION ION ION
POSITION
P
O
T
E
N
T
I
A
L

E
N
E
R
G
Y
V = 0
V
We simplify the
potential, in order to be
able to solve the
problem in any simple
manner.

Potential core around the
atom.
X=0
X=a
X=d
V
Potential barrier
between the atoms.
We will eventually let
V and d 0 in the
problem.
The Kronig-Penney Model

The Kronig-Penney Model
We now solve the time-independent Schrdinger equation.
a x < < 0
0 < < x d
0
2
1
2
2
1
2
1
2
1
2 2
+

dx
d
E
dx
d
m
2
2
2mE

0
2
2
2
2
2
2
2 2
2
2
2 2

+

dx
d
E V
dx
d
m
2
2
) ( 2 E V m

An energy band has coherent transport over the entire region.
So, we seek a general solution of the form:
) ( ) ( x u e x
i
ikx
i

) ( ) ( x u d a x u
i i
+ + ,
NOTE

The Kronig-Penney Model
0 ) ( 2
1
2 2
1
2
1
2
+ + k
dx
du
ik
dx
u d
0 ) ( 2
2
2 2
2
2
2
2
+ + u k
dx
du
ik
dx
u d

x
i
e u

0 ) ( 2
2 2
1
2
1
+ + k ik 0 ) ( 2
2 2
2
2
2
+ k ik
i ik t
1
t ik
2
x i ikx x i ikx
Be Ae u
+
+
1
x ikx x ikx
De Ce u
+
+
2

The Kronig-Penney Model
) 0 ( ) 0 (
2 1
u u
D C B A + +
0
2
0
1

x x
dx
du
dx
du
D ik C ik
A k i A k i
) ( ) (
) ( ) (


+
+
) ( ) ( ) (
2 2 1
d u a u a u
d ik d ik
a k i a k i
De Ce
Be Ae
) ( ) (
) ( ) (


+
+
+
+
d x a x
dx
du
dx
du

2 1
d ik d ik
a k i a k i
De ik Ce ik
Be k i Ae k i
) ( ) (
) ( ) (
) ( ) (
) ( ) (




+
+
+
+
This simple b.c. enforces the
periodicity onto the solution.

The Kronig-Penney Model
( ) ( )
( ) ( )
0
) ( ) (
) ( ) (
1 1 1 1
) ( ) ( ) ( ) (
) ( ) ( ) ( ) (

]
]
]
]
]
]
]
]
]
]
]
]

+ +

+ +

+ +
+ +
D
C
B
A
e ik e ik e k i e k i
e e e e
ik ik k i k i
d ik d ik a k i a k i
d ik d ik a k i a k i




Since the RHS is 0, there must be an intrinsic solution that
arises without any forcing functions.
This requires the determinant of the large square matrix to vanish:
[ ] 0 . det coeff

The Kronig-Penney Model
)] ( cos[ ) cos( ) cosh( ) sin( ) sinh(
2
2 2
d a k a d a d + +

To simplify this, we take the limit V , d 0, in such a manner that Vd = Q.
1
) sinh(
, 1 ) cosh(
d
d
d

) cos( ) cos( ) sin(

2
2
ka a a
d
+

Function of the energy E Depends only upon the

Wavevector k
The wavevector k is real only for certain allowed ranges of E,
which we illustrate by a graphical solution.

The Kronig-Penney Model
a
) cos(
) sin(
a
a
a
P

+
1
-1
Regions where the equation is satisfied, hence where
the solution exists.
In general, as the energy increases ( a increases), each
successive band gets wider, and each successive gap gets
narrower.
Boundaries are for ka = n .
No solution
exists, k
2
< 0

a
1
-1
d

2
d

3
d

4
d

2
d

3
d

4
The Kronig-Penney model
gives us DETAILED solutions
for the bands, which are
almost, but not, cosinusoidal
in nature.

d

2
d

3
d

4
d

2
d

3
d

4
Extended zone scheme
d

2
d

3
d

4
d

2
d

3
d

4
Reduced zone scheme
As energy increases, the bands get WIDER
and the gaps get NARROWER
[web]
http://fermi.la.asu.edu/schmidt/applets/kp/plugkp.html

3D Band Structure of Silicon
(100) (111) (110)
Valence bandthis is the
M shell, and is FULL. The
wave functions here are
the symmetric combinations
of the sp
3
hybrids.
E
G
=1.08 eV
Conduction bandthis
is composed of the anti-
symmetric combinations
of the sp
3
hybrids.
Because the minimum
of the conduction band
is away from 0, along the
(100) direction, there
are 6 equivalent minima.
k = 0

3D Band Structure of Silicon
k
x
k
z
k
y
There are 3 values of the
mass in each of the six valleys.
In the direction along the valley,
we have the longitudinal mass,
while the other two directions
have the transverse mass.
However, in each valley, we
can make a coordinate transformation
so that we can treat the transport
as isotropic.
Surfaces of CONSTANT ENERGY

The Electrons Effective Mass
The energy bands are closer to cosines than to a free
electron parabola.

Hence, we must be very careful about defining an

effective mass, as the mass will vary with energy!

As a result, we must return to our basic connection for

momentum:
v * m k
We introduce our effective mass through
this defining equation, which relates the
crystal momentum to the real momentum.

The Electrons Effective Mass
We justify this approach by beginning with the de Broglie relation:
group
v m
h
k
p
h
*
2

k
m v m k
group

* *
Since k only has significance within the first Brillouin zone
(periodicity in 2 /d), we say that this is an effective mass.

The Electrons Effective Mass
k
E
k
group

1
v v

k
E
k
m

2
1
*
1
This is the basic
definition of the effective
mass.
Then, what is wrong with the definition given in many books?

F
k
E
m
t
k
k
m
t
m F
2
2
1
*
v
*
v
*

2
2
2
1
*
1
k
E
m

The Electrons Effective Mass

F
k
E
m
t
k
k
m
t
m F
2
2
1
*
v
*
v
*

This is NOT Newtons Law!

Instead, we must write:

F
k
E m
m
t
m
m
dt
m d
dt
dp
F
2
2
1
v
*
v *
v
v
*
v *
) v * (

,
`

.
|

,
`

.
|

+
2
2
2
1
1
v
*
v *
k
E m
m

,
`

.
|

The Electrons Effective Mass
If we have a parabolic energy surface (free electrons), both give
the same result!
On the other hand, for our cosinusoidal energy bands, the
second derivative only gives an approximate result that is valid
very near the minimum (maximum) of the appropriate energy
band. It gives a very wrong answer as one moves away from
the edge of the band.

/a
0
k
v
group
/a
0
k
E
0 /a
0
/a
0
k
E
hole
EMPTY
ELECTRON
STATES
FILLED
HOLE
STATES
=
The Electrons Effective Mass
We find the group velocity by taking the first derivative of the
cosinusoidal energy band:
Slope and velocity are > 0
Slope and velocity are < 0
Velocity goes to
zero at k = t
/d.

*
hole
m
*
m
WAVENUMBER k
0 /a
0
/a
0
k
E
0 /a
0
/a
0
k
E
hole
EMPTY
ELECTRON
STATES
FILLED
HOLE
STATES
=
The Electrons Effective Mass
k
E
k
m

2
1
*
1
Both k and dE/dk go to zero, but
ratio is non-zero as E goes to
zero as k
2
.
Only dE/dk
goes to zero
here.
Divergence of the mass is
required for the velocity to
go to zero when k 0.
[web]
http://www.benfold.com/sse/kp.html

The Electrons Effective Mass
Some values of electron effective mass:
GaAs 0.067
InAs 0.22
InSb 0.13
Si 0.19,0.91*
* Minima are not at center of zone, but are ellipsoids.

O.K. We have energy bands and we have gaps. How do we know
whether the material is an insulator, a metal, or a semiconductor?
Well, let us reconsider some of the things we have learned so far:
1. The crystal potential and the wave functions are periodic functions.
If the crystal has length L, then we require
2. Hence, we have that the exponential part of the wave function must
satisfy
There are N, where N is the number of atoms, values of n.
dx
d
dx
L d
L
) 0 ( ) (
) 0 ( ) (

N n
L
n
k
n kL
e e
ik ikL
,..., 2 , 1
2
2
1
0

3. This means that each band can hold 2N electrons (the factor of 2 is
for spin).
4. Thus, a material with only 1 (outer shell) electron per atom, such as
Li, K, Cu, Au, Ag, etc., will be a metal, since only one-half of the
available states are filled. The highest band (which we will call the
conduction band) is one-half filled. (We assume that, in 3D, the
material has a comparable band structure to the simple cubic.)
5. In Si, however, there are 8 atoms per FCC cell: 8 corner atoms,
shared between 8 cubes, gives 1; 6 face atoms, shared between 2
cubes each, give 3; and 4 internal atoms, which are not shared with
any other cube, gives 4. But, this is considering the basis. The basic
FCC cell has only 4 atoms, and each can contribute 8 states, so that
there are 32 states per unit cell in the band. Now, we have 8 atoms,
each with 4 electrons, and this means 32 electrons. Hence, all the
states in the band are filled, and Si should be an insulator!
6. An insulator has all the states in the topmost occupied band FULL. Si
is therefore an insulator.
7. But, most insulators have a band gap of 4-10 eV. Silicon has a gap of
only 1.0 eV, so electrons can be excited over the gap, and we call Si a
semiconductor.

8. In a metal, the number of electrons does not change with temperature.
The scattering does increase with temperature, so that the
conductance goes down with T.
9. In a semiconductor, the number of electrons increases exponentially
with temperature, so that even though the scattering increases, the
conductance increases with T.

Size of the Unit Cell
Interatomic distance = twice the
atomic radii = 2 X 0.117 nm =
0.234 nm
Unit cell edge length =

nm 4 . 5
3
234 . 0
4