Strain-incorporated structural, electronic, and dielectric properties of cubic FAPbCl3 perovskites together with the spin-orbit coupling

The organic-inorganic perovskite materials have garnered significant interest in solar technology because of their impressive structural, electrical, and optical characteristics. This study investigated the effects of hydrostatic strains (tensile and compressive) on the structural, electronic, and optical properties and the influence of spin-orbit coupling (SOC) on the electronic properties of formamidinium lead chloride cubic (FAPbCl(3)) perovskite structures employing first-principles density-functional theory (DFT). FAPbCl(3) without SOC showed a semiconductor perovskite structure with a direct bandgap of 2.767 eV. Compressive strain (-8-0 %) reduced bandgaps, but tensile strain only increased them by +2 %. The SOC significantly reduced the bandgap by similar to 1 eV, shifting it from direct to indirect. The analysis showed that neither of compressive or tensile strains can affect the system's semiconductiveness nature under the studied strain range. The dielectric function, loss spectrum, and absorption coefficient peaks of FAPbCl(3) perovskites display a blueshift under compressive strains and a redshift under tensile strains. This material can be used in solar cells, lasers, and light detectors because of its promising electrical and optical properties.