Halide double perovskites (HDPs) based on Rubidium are becoming progressively more renowned as ecologically friendly, thermally stable, and structurally stable semiconductors for energy harvesting and UV-based optoelectronics. This work implemented density functional theory and the WIEN2K code to examine the phase configuration, electrical, optical, and elastic traits of a new lead-free HDPs, Rb 2 LiScX 6 (X=Cl, Br, I). The materials were constituted to crystallize in a fixed cubic configuration, with lattice constants increasing from Rb 2 LiScCl 6 to Rb 2 LiScI 6 because of halogen size effects. The stability of materials in terms of cubic phase and thermodynamics is validated by the tolerance factor and formation enthalpy. The calculated direct band gaps of 4.59 eV (Rb 2 LiScCl 6 ), 3.64 eV (Rb 2 LiScBr 6 ), and 2.58 eV (Rb 2 LiScI 6 ) suggest encouraging UV absorption characteristics. Optical analysis indicates significant absorption in the UV region and high dielectric constants, especially for Rb 2 LiScI 6 . The analysis of mechanical parameters confirms mechanical stability and anisotropy. These results identify Rb 2 LiScX 6 compounds as robust, lead-free materials with excellent optoelectronic and mechanical properties for future optoelectronic technologies.
Ashraf et al. (Fri,) studied this question.