Investigation strain effects on the electronic, optical, and output performance of the novel inorganic halide perovskite Sr3SbI3 solar cell

Inorganic perovskite materials have drawn more interest in solar technology because of their outstanding structural, optical, and electrical features. Utilizing first-principles density-functional theory, this work sought to determine how compressive and tensile strain affected the structural, optical, and electrical properties of Sr3SbI3, an inorganic cubic perovskite (FP-DFT). A direct bandgap of 1.307/1.95 eV was detected with PBE/HSE method at the point in the unstrained planar Sr3SbI3 molecule. But when the relativistic spin-orbital coupling (SOC) effect was taken into consideration, the bandgap of Sr3SbI3 perovskite dropped to 0.862 eV. Additionally, the structure's bandgap showed a tendency to decrease under compressive pressure and slightly increase under tensile strain. According to the optical parameters, including dielectric functions, absorption coefficient, reflectivity, and electron loss functions, the band characteristics suggested that the material had substantial absorption capabilities in the visible area. The dielectric constant spikes of Sr3SbI3 moved towards lower photon energy (redshift) during compressive strain, however, the material showed an increase in photon energy changing behavior under tensile strain (blueshift). Finally, the photovoltaic (PV) performance of novel Sr3SbI3 absorber-based cell structures with SnS2 as Electron Transport Layer (ETL) was systematically investigated at varying compressive and tensile strain using SCAPS-1D simulator. The maximum power conversion efficiency (PCE) was found 29.91% with JSC of 46.22 mA/cm2, FF of 79.50%, VOC of 0.8139 V for maximum 4% compressive strain. Therefore, the strain-dependent electronic and optical properties of Sr3SbI3 studied here would facilitate its future use in the design of photovoltaic cells and optoelectronics.