Theoretical investigation of the structural stability, electronic and optical properties of the double perovskite Cs2ZrX6 (X=Cl, Br, I)
Jing Liu, Meichen Li, Qiuju Han, Wenzhi Wu
Topics & Concepts
Materials scienceHalideChalcogenideBand gapPerovskite (structure)SemiconductorThermal stabilityDensity functional theoryDielectricDirect and indirect band gapsOptoelectronicsZirconiumAbsorption (acoustics)ChalcogenChemical stabilityElectronic structureChemical physicsComputational chemistryInorganic chemistryCrystallographyChemical engineeringChemistryComposite materialEngineeringMetallurgyPerovskite Materials and ApplicationsChalcogenide Semiconductor Thin Films2D Materials and Applications