To study the structural, electronic and optical properties of predicted stable halide perovskites ABX3

Abstract

Perovskites have gained great interest in recent times. High efficiency solar materials have been developed from this family. Here in this work, structure, optical and electronic properties of recently artificial intelligence predicted stables perovskites ABX3 are studied through DFT approach. The structural analysis is done through the generalized gradient approximation. For the band structure calculations generalized gradient as well as the modified Becke-Johnson potential are used to investigate electrical and optical properties. The density of states and electronic band structure calculations reveal that the predicted stable halides Perovskites ABX3 have ultra-high to low band gaps. In the absence of experimental results, the calculated results can be valuable for further calculations. In the optical properties of the compounds dielectric function, optical reflectivity, absorption coefficient, optical conductivity, extinction coefficient, refractive index is calculated in different ranges of energy. The maximum value of static dielectric function is observed for KNiI3 and RbIrBr3 are 3.5 and 3 respectively. The highest absorption peak among the all is observed at 26 eV for SrLiF3, while refractive index of that SrLiF3 gives peak at 24 eV then refractive index decreases below the unity as energy increases up to 27.5 eV. The suitable energy bandgaps of the new compounds in the ultraviolet to infrared region certainly appeal for their use in the diverse applications.