First principles calculations of structural, electronic and optical properties MoX2 (X = S, Se) metal dichalcogenides and their nano-layers
Ahmad Mashmool, Parviz Saeidi, Shahram Yalameha, Zahra Nourbakhsh
Topics & Concepts
WIEN2kMaterials scienceDensity functional theoryCondensed matter physicsAb initioAb initio quantum chemistry methodsElectronic band structureElectronic structureComputational chemistryLocal-density approximationPhysicsChemistryQuantum mechanicsMolecule2D Materials and ApplicationsChalcogenide Semiconductor Thin FilmsMXene and MAX Phase Materials