Evaluating the Potential of Ca3SbBr3 Halide Perovskite for Photovoltaics: A Structural, Mechanical, and Optoelectronic Study Using GGA-PBE and HSE06 Functionals

In this study, we delve into the potential of the halide perovskite material Ca₃SbBr₃ for solar cell applications, using QuantumATK simulation tool. By employing DFT with both GGA-PBE and HSE06 functionals, we thoroughly explored its structural, mechanical, electronic and optical properties. Our study reveals that Ca₃SbBr₃ adopts a cubic crystal structure. The lattice constant for this structure is measured to be 6.336 Å. Notably, the material exhibits a direct band gap of 1.782 eV with GGA and 2.592 eV with HSE06, underscoring its efficiency in solar energy conversion. Moreover, Ca₃SbBr₃ shows strong light absorption, with significant peaks at 629, 396 cm^–1 (3.52 eV) and 245, 951 cm^–1 (3.76 eV), and refractive indices of 2.10 (GGA) and 1.825 (HSE06). These results suggest that Ca₃SbBr₃ holds great promise as a next-generation solar material, thanks to its advantageous electronic and optical properties.