CASTEP study for mapping phase stability, and optical parameters of halide perovskite CsSiBr₃ for photovoltaic and solar cell applications

In recent paper, density functional theory (DFT) based CASTEP first principles calculations has been studied for CsSiBr₃ perovskite for solar cell and photovoltaic applications. Admittedly, discussed and examined the optical, structural and electronic properties of the CsSiBr₃ perovskites compound, using GGA-PBE calculations. Furthermore, the consequences and influence of the lattice constant of the CsSiBr₃ perovskites on the band gap values have been examined. Also we observed the physical properties of the calculated materials and noticed that the optimized lattice constant is equal to 5.057 Å for CsSiBr₃ perovskite compound having supercell of pm3m. It is examined that for CsSiBr₃ compound the band gap value is 0.996 eV. Optical properties, electronic and structural parameters shows that CsSiBr₃ is a capable material aimed to solar cell and photovoltaic applications with promising parameters.