A first principle comparison of arsenic-based double halide perovskite materials for photovoltaic and optoelectronic application

Abstract

The comparison study of arsenic-based double halide perovskite materials concentrated on the physical properties is initiated based on first principle. The structure stability is confirmed by the tolerance factor, formation energy and elastic constant. The materials are ductile and ionic compounds through elastic properties. The range of band gap is from 0.882eV to 2.125eV, close to the recommended values for optoelectronic and photovoltaic application. The halogen atoms have great effects on electronic band structures while alkali metal does rarely. All small effective masses for the studied materials indicate high mobilities, favorable for carrier transport. The excellent light absorption properties corresponding to ultraviolet–visible–infrared region reveal great applicable potential for solar energy utilization. Among these materials, K2AgAsBr6 is the most suitable for use as a solar cell material and photocatalytic material because it has an ideal band gap value, high dielectric constant and good optical absorption properties.