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Density functional theory study of structural, electronic, optical, mechanical, and thermodynamic properties of halide double perovskites Cs2AgBiX6 (X = Cl, Br, I) for photovoltaic applications

Muhammad Awais Rehman, Jalil Ur Rehman, Muhammad Bilal Tahir

2023Journal of Physics and Chemistry of Solids101 citationsDOI

Topics & Concepts

CASTEPBand gapPerovskite (structure)Materials scienceSemiconductorElectronic structureHalideOctahedronLattice constantDirect and indirect band gapsDensity functional theoryElectronic band structureCrystal structurePhysical chemistryChemistryOptoelectronicsCrystallographyComputational chemistryCondensed matter physicsOpticsDiffractionInorganic chemistryPhysicsPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity
Density functional theory study of structural, electronic, optical, mechanical, and thermodynamic properties of halide double perovskites Cs2AgBiX6 (X = Cl, Br, I) for photovoltaic applications | Litcius