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.