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 the physical attributes of Rb 2 LiMoCl 6 and vacancy-ordered Rb 2 MoCl 6 is evaluated by the modified Becke–Johnson (mBJ) potential. Perovskite halide Rb 2 LiMoCl 6 exhibits a brittle quality with metallic bonding and ductility for vacancy-ordered perovskite Rb 2 MoCl 6 . The calculated values of band structure confirm that Rb 2 LiMoCl 6 reveals a direct bandgap (X-X) of 1.65[Formula: see text]eV for spin up and 3.48[Formula: see text]eV for spin down, whereas Rb 2 MoCl 6 exhibits metallic character in spin up and a direct band gap of 2.17[Formula: see text]eV for spin down at ([Formula: see text]-[Formula: see text]) points. Optical characteristics of the perovskites Rb 2 LiMoCl 6 and Rb 2 MoCl 6 demonstrated that the absorption lies in the 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 2.90[Formula: see text] [Formula: see text] and 2.00[Formula: see text] [Formula: see text], making them potential candidates for spintronics devices and magnetic storage devices.