Tuning the physical attributes of A-site double perovskites SrMInSbO₆ (M = Hf, Ca) for optoelectronics

Abstract The extraordinary crystal structure and tunable characteristics of A-site double perovskite oxides make them noteworthy as A-site cations can be precisely tailored to control their chemical and physical properties, opening up new possibilities for high-performing materials in particular technological applications. This manuscript examines the analysis of the physical traits of SrMInSbO 6 (M = Hf, Ca) using the DFT technique. Birch-Murnaghan equation is implemented to optimize crystal structures. Both structures are structurally, thermodynamically, and mechanically stable as predicted by a tolerance factor, negative formation energies and elastic constants. Electronic band structures reveal semiconducting behavior with bandgap of 0.87 eV and 0.93 eV for SrHfInSbO 6 and 1.17 eV and 3.11 eV for SrCaInSbO 6 using GGA and mBJ, respectively. Total and partial DOS plots also emulate electronic band structure profiles perfectly. Furthermore, the optical characteristics for SrMInSbO 6 (M = Hf, Ca) revealed strong absorption along with optical conductivity and lowest energy loss in the visible and UV region. The computed characteristics expose the potential of investigated perovskites for water splitting and optoelectronics.