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transition-metal-dichalcogenides

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Pantha-Sarker / Nanogenerator

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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.

density-functional-theory quantum-espresso first-principles-calculations transition-metal-dichalcogenides nanogenerators 2d-bilayers
  • Updated Sep 29, 2020
  • Shell

GVourvachakis / TMDs-Electronic-Structure-DFT

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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.

dft parallel-computing electronic-structure hubbard-model ase spin-orbit-coupling gpaw transition-metal-dichalcogenides
  • Updated May 27, 2025
  • Python

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