DFT Study on the Electronic Structure and Optical Properties of Orthorhombic Perovskite CsPbBr3 Doped with I and Cl

Abstract

CsPbBr3 is one of the active elements used in solar energy. This paper presents the results of studying the structural, electronic, and optical properties of orthorhombic CsPbBr3 doped with I and Cl ions by density functional theory. Calculations were carried out using the GGA-PBE and mBJ exchange-correlation potentials. The results obtained show that the band gap of CsPbBr3 decreases with increasing concentration of I; however, as the concentration of doped Cl atoms increases, the band gap increases. The calculated optical constants show that CsPbBr3–x Yx (Y=I, Cl) are good materials for optoelectronics and suitable for solar cells.