Pressure-Induced Band Gap Engineering of Nontoxic Lead-Free Halide Perovskite CsMgI(3) for Optoelectronic Applications

[Image: see text] Recently, lead halide perovskites have gained considerable attention by dint of their predominant physiochemical features and potential use in various applications with an improved power conversion efficiency. Despite the incredible technological and research breakthroughs in this field, most of those compounds present an obstacle to future commercialization due to their instability and extreme poisonousness. Because of this, it is preferable to replace lead with alternative stable elements to produce eco-friendly perovskites with equivalent optoelectronic qualities similar to lead-based perovskites. However, Pb-free perovskite-based devices have relatively low power conversion efficiency. Pressure might be considered an effective way for modifying the physical characteristics of these materials to enhance their performance and reveal structure–property correlations. The present study has been done to investigate the structural, electronic, optical, elastic, mechanical, and thermodynamic properties of nontoxic perovskite CsMgI(3) under hydrostatic pressure by using density functional theory (DFT). At ambient pressure, the present findings are in excellent agreement with the available experimental data. Pressure causes the Mg–I and Cs–I bonds to shorten and become stronger. The absorption coefficient in the visible and ultraviolet (UV) zones grows up with the increase in pressure. Additionally, we have observed low reflectivity, a high-intensity conductivity peak, and a dielectric constant in the visible region of the electromagnetic spectrum. As pressure rises, the band gap keeps narrowing, facilitating an electron from the valence band to get excited easily at the conduction band. Furthermore, we analyze the mechanical, elastic, and thermodynamic properties under pressure, which suggests that this compound exhibit ductile behavior. The shrunk band gap and improved physical properties of CsMgI(3) under hydrostatic pressure suggest that this material may be used in solar cells (for photovoltaic applications) and optoelectronic devices more frequently than at ambient pressure. In addition, this paper emphasizes the feasibility of hydrostatic pressure in the systematic modification of the optoelectronic and mechanical characteristics of lead-free halide perovskites.