Ab-Initio Study of Optoelectronic Properties of BaLiI3 Perovskite

Authors

MEKHALEF BENHAFSA Leila
Laboratory of the Magnetic Materials, University of Djillali Liabes, sidi Bel Abbes, Faculty of Sciences and Technology, University of Belhadj Bouchaib, Ain Temouchent, Algeria
AZZAZ Yahia
Laboratory of Physics and Chemistry of Advanced Materials, University of Djillali Liabes, Sidi Bel Abbes, Algeria

Synopsis

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.

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Published
December 4, 2024