Lead-free Dion–Jacobson halide perovskites CsMX2Y2 (M = Sb, Bi and X, Y = Cl, Br, I) used for optoelectronic applications via first principle calculations
Izaz Ul Haq, Gul Rehman, Iftikhar Ahmad, H.A. Yakout, Imad Khan
Topics & Concepts
ChemistryBand gapTetragonal crystal systemDensity functional theoryCrystallographyHalideDirect and indirect band gapsValence (chemistry)HalogenHOMO/LUMOOctahedronElectronic band structureCrystal structureCondensed matter physicsComputational chemistryInorganic chemistryPhysicsMoleculeOrganic chemistryAlkylPerovskite Materials and ApplicationsSolid-state spectroscopy and crystallography2D Materials and Applications