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HW 3

This document outlines the homework assignment for ECE 60600 due on February 2nd, 2025, which includes problems from the ASF textbook and tasks related to visualizing wavefunctions and calculating bulk bandstructure. Students are required to use specific online labs to calculate energy levels and analyze the band structure of silicon. The assignment includes detailed questions regarding the results obtained from simulations and analytical calculations.

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Ele Kim
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2 views2 pages

HW 3

This document outlines the homework assignment for ECE 60600 due on February 2nd, 2025, which includes problems from the ASF textbook and tasks related to visualizing wavefunctions and calculating bulk bandstructure. Students are required to use specific online labs to calculate energy levels and analyze the band structure of silicon. The assignment includes detailed questions regarding the results obtained from simulations and analytical calculations.

Uploaded by

Ele Kim
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Download as PDF, TXT or read online on Scribd
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ECE 60600 Spring 2025 Homework 3

Due Sunday, February 2nd at 11:59 pm ET

1. Problem 3.5 from ASF 2nd ed.

2. Problem 3.7 from ASF 2nd ed.

3. Visualize Wavefunctions and their Energies


Use the "Bound States Calculation Lab" on nanoHUB (https://nanohub.org/resources/4875) and
analytical methods to solve this homework problem.
a) Calculate the first 5 energy levels (i.e., eigen-energies) of an electron with effective mass
0.067m0 for a square well of with 10nm and infinite confinement wells.
b) In the Bound States Lab, calculate the eigenvalues and wavefunctions for an electron
with effective mass 0.067m0 in a square well of 10nm width and 2 eV barrier height.
• How many wavefunctions are confined in the well?
• List the discrete energies of the confined states. (you can download the energies by
clicking on the green download button on the top right of the app window)

c) How does the analytically calculated energy levels compare to those calculated
numerically?

4. Calculate Bulk Bandstructure by Solving Schrodinger Equation Numerically

Use the Band structure Lab (https://nanohub.org/resources/bandstrlab) directly or in ABACUS


(https://nanohub.org/tools/abacus), follow the steps outlined and answer the following questions.

- Simulate "Bulk (3D-periodic)"


- Choose material as Si
- Click on "Physics"
- Click on Electronic Structure tab to move to the next screen
- Set the Tight Binding model to sp3s*d5 and make sure the Spin-Orbit coupling is ON
- Some options given here would be preset as default; you need to leave them unchanged.
- no changes needed in "k-space" or "Numerics"
- Click on "Simulate"

Questions

a) What is the crystal structure of Si and how many atoms are there in the unit cell of Si?
b) Zoom into the bandstructure plot in an energy range of [-2eV, 4eV] by clicking on the
left/vertical axis. Locate the Gamma, L, and X point. What are the corresponding electron
energies at these points?
c) Obtain the band gap information from the plot you used for the previous sub-parts.
d) On the same plot, you will notice 3 bands below the 0eV mark. What are these bands
called and how are they classified?
e) You will notice a split in the bands you identified in the previous part. How is it
commonly known?
f) How much is the split measured on the plot?
g) From the effective mass table information, write down the effective masses at the X and
L points. What quantitative difference do you see?

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