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 A 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.

Automated summary

In this study, density functional theory (DFT) based CASTEP first principles calculations were used to investigate the properties of CsSiBr3 perovskite for solar cell and photovoltaic applications. The optical, structural, and electronic properties of CsSiBr3 perovskite compound were discussed and examined using GGA-PBE calculations. The influence of lattice constant on the band gap values was also analyzed, and results showed that CsSiBr3 has a promising band gap value of 0.996 eV with an optimized lattice constant of 5.057 A.