A comprehensive investigation of the Sr3AsX3 (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 Sr3AsX3 (X = F, Cl, Br) with varying X anion using first-principles density-functional theory (FP-DFT). At the Gamma point, the unstrained Sr3AsF3, Sr3AsCl3, and Sr3AsBr3 compounds have a direct bandgap of 1.68/2.50 eV, 1.65/2.47 eV, and 1.522/2.30 eV, respectively, from the PBE/HSE methods. A drop in bandgap values occurs when the X-anion switches from F to Cl to Br. Furthermore, the bandgaps of the three proposed structures show a minor increase in response to tensile strain and a decreasing prevalence in response to compressive strain. The optical properties, which include dielectric functions, absorption coefficient, and electron loss function, are consistent with the band characteristics of these components, all of which point to a significant capability for absorption in the visible region. The dielectric constants of Sr3AsF3, Sr3AsCl3, and Sr3AsBr3 are discovered to have peaks that, with compressive strain, redshift (move towards lower photon energy) and, under tensile strain, blueshift (move towards upper photon energy). In comparison to the compounds Sr3AsF3 and Sr3AsCl3, the parameters indicate that the material Sr3AsBr3 is more optically advantageous. The SCAPS-1D simulator was used to methodically examine the photovoltaic (PV) performance of novel cell topologies that included SnS2 as an electron transport layer (ETL) and Sr3AsF3, Sr3AsCl3, and Sr3AsBr3 as absorbers and primarily 19.76, 19.89, and 20.89% PCE was achieved, respectively.