Screening the geometrical, thermodynamic, mechanical, and bond population characteristics of inorganic halide perovskites AgSrX3 (X=Cl, Br, I) for photovoltaic applications: A DFT insight
Muhammad Riaz, Muhammad Waqas Mukhtar, Syed Mansoor Ali, Muhammad Imran Saleem, Rajeh Alotaibi, Syed Danish Ali
Topics & Concepts
HalideBand gapCASTEPIonic bondingMaterials scienceTrihalideDensity functional theorySemiconductorPerovskite (structure)PopulationDirect and indirect band gapsChemistryChemical physicsMulliken population analysisComputational chemistryElectronic band structureAtomic orbitalElectronic structureChemical bondMolecular orbitalBond lengthChemical stabilityPhysical chemistryInorganic chemistryAcceptorValence (chemistry)Covalent bondBond energyAb initio quantum chemistry methodsOrbital overlapPerovskite Materials and ApplicationsThermal Expansion and Ionic ConductivityChalcogenide Semiconductor Thin Films