A comprehensive investigation of the SrAsX (X = F/Cl/Br) inorganic cubic perovskites' strain-induced structural, electronic, optical, and mechanical properties with solar cell applications.

In comparison to the lead halide perovskites, nowadays, lead-free halide perovskites have demonstrated a number of benefits, including efficient optical absorption, increased stability, variable bandgap, excellent mobility of carriers, non-toxicity, abundant raw ingredients, and low manufacturing cost. The use of the Perdew-Burke-Ernzerhof (PBE) and Heyd-Scuseria-Ernzerhof (HSE) hybrid functional inside the quantum espresso software allowed for a thorough examination of these materials, potentially leading to improvements in the development of ecologically acceptable and economically sustainable perovskite-based products. This work has extensively examined the effects of compressive and tensile strain on the structural, optical, and electronic characteristics of the inorganic cubic perovskite SrAsX (X = F, Cl, Br) with varying X anion using first-principles density-functional theory (FP-DFT).