Overview
Syllabus
DFT with SIESTA, Data Visualization, and a Sophomore-level CURE with the MIT Atomic-Scale Modeling Toolkit
PHYS 10: Introductory Physics III aka Modern Physics
Course-based Undergraduate Research Experience CURE
2D materials: atomically thin crystals, periodic in 2D
Your research mission: quantum well structures in 2D materials
nanoHUB and the MIT Atomic-Scale Modeling Toolkit
SIESTA interface
CURE on heterojunctions
Visualization concept: isosurfaces, or in 2D isolines contours
Question: which point has the largest absolute value of the wavefunction?
Math/physics concept: envelope function
From the square well model to quantum dots
From the square well model to quantum dots
An example: a molecule between pieces of gold, "molecular electronics"
Warm up: envelope functions in a system of square wells
Common benchmark calculation: MoS2 / MoTe2 system
Some of my sketches from a solution in the 2022 edition
Example calculation: WTe2 / WSe2 system
Example calculation: WTe2 / WSe2 system
Exploring some other features: bandstructure
Improvements from 2022 to 2023
Student feedback in post-survey
Conclusions
Demo
Taught by
nanohubtechtalks