First principles analysis of the impact of pressure on the properties of the inorganic Sr3SbBr3 perovskite for energy harvesting

Abstract

Perovskite-based inorganic metal halide solar cells are a compelling replacement for photovoltaic technology owing to their high efficiency, inexpensive, and easy manufacturing procedures. Specifically, inorganic lead-free Sr₃SbBr₃ material holds substantial promise in the renewable energy industry because of its distinguished structural, elastic, electrical, and optoelectronic characteristics. In this research, we carried out a thorough analysis of the pressure-driven structural, mechanical, electrical, and optical characteristics of Sr₃SbBr₃ employing the first principles approach. The unstressed Sr₃SbBr₃ compound shows a gap in energy levels of 1.598 eV, confirming its nature as a direct bandgap material. Hydrostatic pressure could have altered the bandgap of this compound, causing a semiconductor-to-metallic transition at 30 GPa. Besides, the characteristics of bonds are analyzed through charge density mapping. Furthermore, simulated X-ray diffraction shows that the original cubic shape was preserved following external pressure, and phonon analysis reveals dynamic stability. In addition, research has shown that when compressive pressure increases, the dielectric function and absorption spectra adjust, leading to a redshift in the low-energy photon area. Due to the component’s robust mechanical properties and enhanced flexibility as evidenced by its pressure-responsive characteristics, the Sr₃SbBr₃ material could be appropriate for solar energy applications. The pressure sensitivity of Sr₃SbBr₃′s mechanical and optoelectronic characteristics could make it useful in optical devices and photovoltaic cell design in the future.