Density functional theory insights into A2BBiCl6 (A = Cs, K; B = Ag, Au) halide double perovskites for next-generation photovoltaics
Katarzyna Mądra-Gackowska, Marcin Gackowski, Łukasz Szeleszczuk
Topics & Concepts
Materials scienceDensity functional theoryBand gapIonic bondingPhononHalideChemical physicsDirect and indirect band gapsDensity of statesElectronic band structureDielectricCharge densityPhotovoltaicsMolecular physicsAbsorption (acoustics)Thermal stabilityOptoelectronicsCovalent bondCondensed matter physicsElectronic structureAbsorption spectroscopyHeterojunctionPerovskite (structure)AnisotropyDebyeThermalHybrid functionalAbsorption bandChemical stabilityExcitonDebye modelPhotovoltaic systemChemical bondPerovskite Materials and ApplicationsHeusler alloys: electronic and magnetic propertiesThermal Expansion and Ionic Conductivity