Developing simulations for real world quantum devices

PHY3PQM Computational Assignment

Throughout the PQM lectures, it has been mentioned how complex real-world systems are often
investigated using simplified mathematical models which approximate the real system. The need to
do so arises from the difficulty in generating analytical solutions for complex systems, so while simple
models may not give quantitative results, they can help us in understanding the qualitative behaviour
of a system of interest.

The “particle in a box” problem is a common feature of introductory quantum mechanics courses,
and is often used as a starting point for understanding a range of complex quantum phenomena. It is
possible to form semiconductor heterojunctions in which electrons act as though they are confined
in a similar manner to a particle in a box; these semiconductor heterojunction systems are an active
area of research, and find use in a wide range of applications. In this computational assignment, you
will use MATLAB to explore a single quantum well system with three levels of complexity, building
towards a real-world system.

MATLAB is available on all of the computers on level 3 of PS1. Additionally, as a student you can access
a server license through La Trobe, in order to use MATLAB on your own computer; detailed
instructions for doing so are available http://www.latrobe.edu.au/students/it/software/mathworks.
If you are unfamiliar with MATLAB, a tutorial on the basics required to carry out this assignment may
be found on LMS.

Part 1-Infinite Potential Well

The infinite potential well is the simplest version of this system, and has analytical solutions which you
will have seen during your course. An electron in the nth state of such a well has energy eigenvalues
given by the equation:

ℎ 2 𝑛2
𝐸𝑛 =
8𝑚𝑒 𝑊 2

where W is the width of the well. For a well which is defined to be symmetric about the origin, the
eigenfunctions associated with the well are:
1
2 2 𝑛𝜋𝑥
𝜓𝑛 (𝑥) = ( ) cos ( ) , 𝑛 = 1,3,5 ….
𝑊 𝑊
1
2 2 𝑛𝜋𝑥
𝜓𝑛 (𝑥) = ( ) sin ( ) , 𝑛 = 2,4,6 …
𝑊 𝑊
𝑊 𝑊
within the region − 2
≤𝑥≤ 2
(ie inside the well), and are 0 outside this domain.

(a) Calculate the first five energy levels (n from 1 to 5) of an electron confined to a quantum well
for well widths of 2 nm, 4 nm and 6 nm. Plot the results of these calculations on the same set
of axes to enable direct comparison. You should ensure that the x axis of your plot is n, the
quantum number for the state, and that the y axis presents the energy eigenvalues in terms
of electron volts. What effect does changing the well width have on the energy eigenvalues?
 (b) Plot the first three eigenstates on the same set of axes for a well with width 4 nm, showing
where the boundary is. You should offset each eigenstate vertically for ease of viewing.

(c) Plot the probability density for the first three eigenstates of a 4 nm infinite potential well,
showing where the boundary is. You should offset each eigenstate vertically for ease of
viewing

Part 2-Finite Potential Well

A common method used to form a one-dimensional quantum well involves making a sandwich of
different semiconductor materials, where the materials are chosen such that the variation in
conduction band position creates a well where electrons may reside. In doing so, it is likely that the
quantum well will only be a few electron volts deep at the most, and thus is not truly represented by
an infinite potential well.

A finite potential well is the next model which might be considered. Such a system cannot be solved
analytically, and so a numerical solution is required in order to investigate such a system. A MATLAB
script (Finite_Well_Solver.m) has been provided, containing the code required to numerically
calculate the eigenstates and energy eigenvalues for an electron in a finite potential well. The code
will automatically generate a plot of the wavefunction and probability density for the first four
eigenstates of the well, with the legend containing the energy eigenvalues (in eV) for each eigenstate
relative to the bottom of the well.

(a) Set the depth of the finite well (U0 in the code, line 12) to 100 eV and run the calculation for
wells of width 2 nm, 4 nm and 6 nm (width is w, line 10). Repeat this for a depth of 3 eV. How
do the energy eigenvalues for the lowest three states compare to the eigenvalues for the same
states in the infinite potential well (calculated above)? Is this the result you expect? Discuss
this in a few sentences.

(b) Change U0 to 3 eV. Run the calculation for several quantum well widths (at least 7) in the
range 1-10 nm, using a consistent step size ℎ between the widths you choose. Take note of
the energy of the lowest three eigenstates for each well width.

i. The numerical derivative at a particular point 𝑥 may be approximated by:

𝑓(𝑥 + ℎ) − 𝑓(𝑥 − ℎ)
𝑓 ′ (𝑥) =
2ℎ
Calculate the numerical derivative of the energy of the three eigenstates with respect
𝑑𝐸1 𝑑𝐸2
to width (ie , );
𝑑𝑊 𝑑𝑊
you will not be able to calculate the derivative at the smallest
and largest widths you have chosen because of the way this approximation works.

ii. The absolute value of the analytical derivative of the energy expression for the infinite
potential well is:
𝑑𝐸𝑛 2ℎ2 𝑛2
| |=
𝑑𝑊 8𝑚𝑒 𝑊 3
 Make a graph showing this analytical derivative for the first three eigenstates of an
infinite potential well over the width range you have examined for the finite potential
well. Plot the absolute value of the numerical derivative you calculated in (i) on the
same graph. What do you notice about the trend of the finite potential well when
compared to the infinite potential well? What impact might this have when using an
infinite potential well model to describe a finite potential well system?

(c) Plot the probability density for the first three eigenstates of a 4 nm finite potential well,
showing where the boundary is. What do you notice when compared to the infinite potential
well case?

Part 3: Poisson-Schrodinger solver

The finite well approximation is a closer model for a fabricated quantum well than the infinite
potential well, however it does not consider the influence which the presence of an electron in the
well might have. Specifically, as the barrier potential on each side has a finite value, the electrostatic
potential arising from electrons in the well will modify the shape of the overall potential profile, and
therefore change the nature of the electron confinement.

To examine such a system, we must self-consistently solve the Schrodinger and Poisson equations
until a converged solution is reached. To do so, the following steps are taken:

1. Define an initial potential well profile

2. Solve the Schrodinger equation for the initial potential profile to determine the energy
eigenvalues and eigenstates for the well
3. Calculate the electron occupation of each eigenstate of the well
4. Calculate the electron density distribution of each eigenstate (essentially a product of the
electron occupation and probability density for a given eigenstate)
5. Calculate the potential arising from the electron density distribution in the well
6. Add the potential from step 5 to the initial potential well profile from step 1
7. Calculate the difference between the potential in step 6 and the initial potential profile (step
1)
8. If the difference (step 7) is larger than a preset threshold, define the new potential (calculated
in step 6) as the initial potential, and repeat steps 1-7 until the difference is less than the
threshold value

The goal of this calculation is to find a numerical solution which adequately satisfies both the
Schrodinger and Poisson equations for the system. In this case, analytical solutions for both equations
are not possible, so this iterative numerical procedure aims to find a set of solutions which are “close
enough” to solving both the Poisson and Schrodinger equations.

The MATLAB file PS_Solver.m is a Poisson-Schrodinger solver configured for a finite 1D potential well,
formed in a silicon oxide/silicon heterostructure, and has a number of parameters which may be
adjusted. Due to the complexity of the calculation, it may take some time to complete. By default, the
Command Window will display the current value of the convergence parameter, which will drop to
below 1E-6 before the calculation is complete. If this is not decreasing, use Ctrl+C to abort the
calculation and check that you have correctly input all parameters.
For this assignment, the following values may need to be changed:

 Nw (line 24) is the well width. Each unit is equivalent to 25 pm, and so 1 nm=40.
 mu (line 18) is the Fermi energy relative to the bottom of the potential well, in electron volts.
This will initially be set to a value of 0 eV
 E_barrier (line 19) is the depth of the potential well in eV, and is initially set to a value of 3 eV.
 T (line 20) is the temperature of the system in Kelvin.

Your data is contained in the following output matrices:

 D records the energy eigenvalues from lowest to highest state running down the column, in
eV.
 P1, P2 and P3 are the eigenvectors associated with the first, second and third eigenstates
respectively.
 n1_sum, n2_sum and n3_sum are the electron densities associated with the first, second and
third eigenstates respectively.
 U is the potential profile, the sum of the contributions from the initial potential well profile
and the potential due to the charge distribution in the well.
 XX is the position matrix, which you will need for plotting U, P1, P2 and P3 as a function of
position.

Using the settings E_barrier = 3 eV, mu = 0 eV and T = 300 K.

(a) Run the calculation for a well width of 2 nm, 4nm and 6 nm. Compare the energy eigenvalues
you find for the lowest three energy states to those eigenvalues found for the finite potential
well. Take note of the charge densities in each of the states for the 4 nm well.
(b) Plot the probability density for the first three eigenstates of the 4 nm well, showing the shape
of the potential well. You should offset each eigenstate vertically for ease of viewing. What
do you notice when compared to the infinite and finite well case

Adjust the value of mu so that it is 10% larger than the energy of the first eigenstate for the 4 nm well,
leave T = 300 K and E_barrier = 3 eV.

(c) Run the calculation for a well width of 4 nm. Compare the energy eigenvalues and charge
densities for the lowest three states to those calculated in (a). What do you notice? If there is
a difference, what do you think has caused it?
(d) Plot the probability density for the first three eigenstates of the 4 nm well, showing the shape
of the potential well. You should offset each eigenstate vertically for ease of viewing. What
do you notice when compared to the case shown in (b)? Discuss.
(e) Change T to 100 K and repeat the calculation. Compare the energy eigenvalues and charge
densities for the lowest three states to those calculated in (a). What do you notice? Discuss
what has caused any changes

Part 4-Understanding Real World Systems

Having examined a real-world system using models of different complexity, discuss in 300 words how
useful a simple model (such as the infinite potential well) can be for describing a real-world system,
when compared to more complex models such as the full Poisson-Schrodinger treatment.