Density functional theory characterization of halide-doped α-CsPbI3 for renewable energy harvesting technologies

Abstract

Photovoltaic technologies, such as solar panels, have been majorly dependent on silicon-based resources that require relatively resource-demanding manufacturing processes. To create a more diverse energy mix, it is necessary to fill-in the gaps of inconsistencies and disadvantages of silicon-based panels and this could be done by introducing emerging materials that possess photovoltaic properties that span beyond the ability of existing solar cells. In this research, density functional theory (DFT) computations were used to identify the electronic and optical properties of the well-studied α-CsPbI₃ perovskite, as well as three materials obtained by doping its X-site: α-CsPbIBr₂, α-CsPbICl₂, and α-CsPbIF₂. The results indicate the modifiability of the pristine structure to create materials that have different band gaps, incident reflectivity values, and also refractive indices. The study also identified an n-type semiconductor that could be used in junction with the p-type semiconductor perovskites in creating functional p-n junction solar panels.