Ab-Initio Study of Optoelectronic Properties of BaLiI3 Perovskite

In this work, we have performed ab-initio calculation to study structural, electronic and optical properties of the perovskite compound BaLiI₃, which is crystallized in the cubic structure with space group pm-3m. Using the full potential linearized augmented plan wave (FP-LAPW) method within the framework of the density functional theory (DFT) implemented in the WIEN2K code. Exchange correlation potential for the structural and electronic properties have been computed using the LDA and GGA-PBE approximations, whereas the optical properties were computed using the GGA-PBE approximation. The results of the electronic properties show that the compound exhibits semiconductor behavior, while the optical properties indicate that it is characterized by a high absorption coefficient. Thus, is suitable for photovoltaic applications.