Torsional deformation modulation of the electronic structure and optical properties of molybdenum ditelluride systems doped with halogen atoms X (X = F, Cl, Br, I): a first-principles study
Ying Dai, Guili Liu, Jianlin He, Junjie Ni, Guoying Zhang
Topics & Concepts
PseudopotentialDensity functional theoryChemistryDopingElectronic structureAtom (system on chip)Electronic band structureFermi levelBand gapHalogenDirect and indirect band gapsCondensed matter physicsMaterials scienceComputational chemistryPhysicsElectronQuantum mechanicsOrganic chemistryComputer scienceEmbedded systemAlkylHeusler alloys: electronic and magnetic propertiesOptical properties and cooling technologies in crystalline materialsBoron and Carbon Nanomaterials Research