Enhancing optoelectronic performance of rubidium halide-based perovskites RbSrCl3 via pressure-induced approaches

Halide cubic compounds are benchmark materials for the commercialization of optoelectronic devices. Due to their significant importance in smart technological applications, first-principle calculations were employed to investigate the physical properties (structural, opto-electronic and elastic anisotropic characteristics) of single halide perovskites (RbSrCl[Formula: see text] under varying applied pressures (0–40[Formula: see text]GPa). Findings indicate that the structural dimensions and unit cell volume decrease with increasing pressure, which is consistent with the literature. The transition from a wide to a narrow bandgap and from an indirect to a direct bandgap enhances the suitability of RbSrCl 3 for optoelectronic devices. Covalent bonds between Rb–Sr/Cl and their lengths ranging from 3.92 to 2.94 Å at different pressures were also estimated. Furthermore, RbSrCl 3 shows a high static dielectric constant (3.410), strong UV absorption and a reflectance of 6.5–19% in the visible spectrum, making it suitable for optoelectronic devices such as UV detectors, anti-reflection coatings in solar panels, OLEDs, QLEDs and waveguides. Additionally, elevated pressure enhances their optical characteristics, further highlighting their potential for applications in visible and ultraviolet wavelength regions. The formation energy and tolerance factor of RbSrCl 3 confirm its thermodynamic and mechanical stability at specific pressures. Hydrostatic pressure significantly influences the mechanical behavior of this semiconductor while preserving its structural integrity. The calculated hardness value of 38.02 at 0[Formula: see text]GPa suggests that RbSrCl 3 is appropriate for conventional applications. Anisotropy index calculations reveal their anisotropic nature, which is further illustrated by 3D contour plots. Thus, nontoxic perovskite (Rb–Sr/Cl[Formula: see text] offers valuable insights for future scientific and industrial applications.