The influence of intrinsic defects in bandgap engineering of Rubidium-based double perovskites halide: Novel materials for spintronic and optoelectronic devices

Vacancy-ordered perovskites offer enhanced stability and tunable properties, making them suitable for diverse applications in energy storage, spintronic, and optoelectronics. A detailed comparison of physical attributes of Rb 2 LiMoCl 6 and vacancy-ordered Rb 2 MoCl 6 is evaluated by modified Becke-Johnson (mBJ) potential. Perovskite halide Rb 2 LiMoCl 6 exhibits a brittle quality with metallic bonding and ductile for vacancy-ordered perovskite Rb 2 MoCl 6 . The calculated values of band structure confirm that Rb 2 LiMoCl 6 reveals direct bandgap (X-X) of 1.65 eV for spin up and 3.48 eV for spin down, whereas Rb 2 MoCl 6 exhibits metallic character in spin up and direct-band gap 2.17 eV for spin down at (Γ-Γ) points. Optical characteristics of the perovskites Rb 2 LiMoCl 6 and Rb 2 MoCl 6 demonstrated that the absorption lies in visible and UV-regions, respectively, suggesting the material's potential applicability in optoelectronic devices. Rb 2 LiMoCl 6 and Rb 2 MoCl 6 have a large value of magnetic moments of 2.90μ B and 2.00 μ B , making them potential candidates for spintronics devices and magnetic storage devices.