Density functional theory study of mixed halide influence on structures and optoelectronic attributes of CsPb(I/Br)3.

Abstract

This paper reports on the influence of the bromine (Br) atoms substitution on the structures and optoelectronic traits of ${\text{CsPbI}_3}$CsPbI3, 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 ${\text{CsPbI}_3}$CsPbI3 and ${\text{CsPbBr}_3}$CsPbBr3 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 ${\text{CsPbI}_3}$CsPbI3, ${\text{CsPbBrI}_2}$CsPbBrI2, ${\text{CsPbIBr}_2}$CsPbIBr2, and ${\text{CsPbBr}_3}$CsPbBr3 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.