Doping effect of Iodine on electronic and optical properties of perovskite CsPbBr3 compound for photovoltaic applications: ab initio calculations

Abstract The halide perovskite CsPbBr3 compound have a huge interest this last years as a promising perovskite for photovoltaic application due to their properties, as known in photovoltaic field the gap value is a major element who influences on the efficiency of panels. In this work, the electronic and optical properties of this compound are investigated using ab initio calculation. In addition, we applied a different percentage of Iodine doping in CsPbBr3-x (x = 0%, 22 % and 33 % of I) to reduce the gap value. As a result the gap value decreased from 2.31 eV (0%) to 1.58 eV (33 %) of I-doping. Also, we had a peak at the visible range for the absorption showing at 33 % of I-doping.