This paper reports on the influence of the bromine (Br) atoms substitution on the structures and optoelectronic traits of
CsPbI
3
, wherein the density functional theory (DFT) simulation was performed, using all electrons full potential linearized augmented plane-wave method. Furthermore, the generalized gradient approximation, local density approximation, and modified Becke–Johnson exchange-correlation potential were used to improve the optimization and band structure calculations. The calculated lattice constants of
CsPbI
3
and
CsPbBr
3
were consistent with the experimental values. All the studied compounds revealed wide and direct bandgap energies at the R-symmetry point, which varied from 1.74–2.23 eV. The obtained refractive indices of the
CsPbI
3
,
CsPbBrI
2
,
CsPbIBr
2
, and
CsPbBr
3
compounds were correspondingly 2.265, 2.245, 2.090, and 2.086. Present findings may contribute towards the development of experimental studies on the proposed compounds with controlled properties useful for the solar cells.
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