transition-metal-dichalcogenides

This repository contains several ground state Density Functional Theory (DFT) calculations within the framework of Quantum Espresso of various bi-layers of 2D Transition Metal Dichalcogenides as their potential use as nano energy generators along with their electronic structures and structural stability calculations.

Systematic DFT study of electronic properties in Group-VI transition metal dichalcogenides (TMDs) using GPAW. Includes band structure calculations, density of states analysis, and orbital projections for 1H, 1T, and 1T' phases. Course project for Computational Materials Science II at University of Crete.

Code for "Magnetic activation of the injection current in the linear photogalvanic effect of monolayer TMDs" covering a three-band tight-binding engine, two-band k•p model, figure pipeline and verification suite.

Two Raman phonons measure the fixed edge charge that limits width scaling in monolayer semiconductor nanoribbon transistors: first-principles Gruneisen parameters, adjoint spectral inversion, energy-resolved and quantum transport with a resolved Schottky contact, and the published data and figures.