Investigating the effect of halogens on the electronic and optical properties of lead‐free double halide perovskites based on CuBi

Abstract

AbstractIn recent years, three‐dimensional (3D) lead‐free double halide perovskites have been considered promising candidates for photovoltaic applications due to their high stability and the use of non‐toxic materials, and the absence of organic materials in their structure. The structural, electronic, and optical properties of 3D double Halide perovskites and were investigated in this paper using first‐principles density functional theory (DFT) simulation with BLYP approximation. The results showed that structures and have an indirect band gap, high absorption coefficient, low reflection, and high conductivity. A redshift of absorption edge and band gap shrinkage has been observed in the structure with an increase in the ionic radius of the halogen, which indicates the unique features of structure for photovoltaic applications, LED, laser, and other optoelectronic devices.