CASTEP investigation of structural, electronic, and optical properties of halide perovskites RbXCl3 (X = Ge, Sn, Pb) for solar cell applications

This work aims to test the structural, electronic, and optical properties of RbXCl3 (X = Ge, Sn, Pb). The presented discussion is reported through the Cambridge Assembly Serial Total Energy Package (CASTEP) based on density functional theory (DFT). DFT with the Generalized Gradient Approximation GGA correlational function and ultra-soft pseudo potential (PBE) is reported. RbGeCl3, RbSnCl3, and RbPbCl3 are in the cubic phase. The calculated band gaps of RbGeCl3, RbSnCl3, and RbPbCl3 are 1.03, 1.07, and 2.13 eV, respectively. The finding of a band gap is very well corroborated by the existing data. The band structures are further evaluated by partial density of state (PDS) and total density of state (TDOS). The partial and total density of states confirms the degree of localization of electrons. Optical properties were discussed in detail with the hypothetical dielectric function. It has been found that the dielectric function exhibits a wide range of energy transparency concerning its dielectric function. Materials were found to be effective in absorbing ultraviolet light, and having narrow band gaps which may be used for optoelectronic and solar cell appliances.

Automated summary

This study tests the structural, electronic, and optical properties of RbXCl3 (X = Ge, Sn, Pb) using the Cambridge Assembly Serial Total Energy Package (CASTEP) based on density functional theory (DFT). DFT with the Generalized Gradient Approximation GGA correlational function and ultra-soft pseudo potential (PBE) is used. RbGeCl3, RbSnCl3, and RbPbCl3 are found to be in the cubic phase. The calculated band gaps of RbGeCl3, RbSnCl3, and RbPbCl3 are 1.03, 1.07, and 2.13 eV, respectively. The study also discusses the band structures, optical properties, and potential applications of the materials.