Examining the electronic, structural, optical, and photovoltaic capabilities of Sr3AsBr3 perovskite under tensile and compressive strains with DFT and SCAPS-1D

Abstract

A significant amount of interest in the field of solar energy has recently been generated by the remarkable optical, structural, and electronic attributes of inorganic perovskite-based substances. A thorough investigation was conducted on how tensile along with compressive strains influence the electronic and optical properties of halide perovskite Sr₃AsBr₃, utilizing FP-DFT. The PBE functional is used to determine the direct bandgap of 1.512 eV for unstrained Sr₃AsBr₃ at the Γ position. The bandgap redshifts (1.216 eV at -4 % strain) under compressive strain and slightly increases (1.728 eV at +4 % strain) under tensile tension, causing the absorption coefficient to blueshift. The optical properties, including the functions of dielectric, electron energy loss function, and absorption coefficient, all indicate a considerable capacity for absorption in the area of the visible spectrum, and the band characteristics of this component agree with these qualities. We used Sr₃AsBr₃ absorbers and CdS electron transport layers (ETL) with different thicknesses, defect densities, and doping concentrations to study solar power capabilities using the SCAPS-1D simulator. The most effective arrangement (at -4 % strain) had a fill factor (FF) of 86.76 %, a short-circuit current density (J_SC) of 37.5593 mAcm⁻², an open-circuit voltage (V_OC) of 0.8712 V, and a power conversion efficiency (PCE) of 28.39 %. Our findings support additional research into Sr₃AsBr₃, a promising perovskite for optoelectronic uses.