Structure cristalline et propriétés optiques de double pérovskite inorganique à base d’alcalin et d’indium

Abstract

This thesis is devoted to the theoretical study of the structural and optical properties of the inorganic compound Rb2LiInI6. This material, which belongs to the family of double perovskites halides, isattracting growing interest due to its potential applications in optoelectronics. The analysis was carried out using density functional theory (DFT), as implemented in the Wien2k code, based on the full potential augmented linearized plane wave (FP-LAPW) method. The calculations were used to determine the ground-state crystal structure and to extract the lattice parameters, formation energy, and the stability of the compound. In parallel, the study of optical properties revealed interesting behavior in terms of dielectric response, absorption function, and refractive index. These results provide a better understanding of the potential of Rb2LiInI6 in the field of optoelectronic devices, particularly as a candidate for photovoltaic cells or ultraviolet detectors.