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 CsPbBr_3-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.

近年来，卤化物钙钛矿CsPbBr ₃化合物因其性能而作为光伏应用中的有前途的钙钛矿引起了巨大兴趣，在光伏领域众所周知，间隙值是影响面板效率的主要因素。在这项工作中，使用从头算方法研究了该化合物的电子和光学性质。另外，我们在CsPbBr _3-x中应用了不同百分比的碘掺杂（x占I的0％，22％和33％）以减小间隙值。结果，间隙值从I掺杂的2.31 eV（0％）降至1.58 eV（33％）。同样，我们在可见光范围有一个吸收峰，显示出33％的I掺杂。