Molybdenum disulfide monolayer electronic structure information as explored using density functional theory and quantum theory of atoms in molecules
Nicholas Dimakis, Om Vadodaria, Korinna Ruiz, Sanju Gupta
Topics & Concepts
Density functional theoryAtoms in moleculesMolybdenum disulfideMonolayerBand gapCovalent bondFermi levelChemical physicsMoleculeElectronic structureMaterials scienceChemistryCondensed matter physicsComputational chemistryElectronNanotechnologyPhysicsQuantum mechanicsMetallurgyOrganic chemistry2D Materials and ApplicationsChalcogenide Semiconductor Thin FilmsMXene and MAX Phase Materials