Abstract
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•First ever theoretical investigation of CsSiBr3 has been done using CASTEP module under Density Functional Theory.Material showed conducting behavior, promising candidate for photovoltaic and solar cell applications.Br-p state visibly prominent and showing maximum conduction, in result gives maximum photon energy for photovoltaic 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.