Study of physical properties of novel perovskite FrJCl3 (J = Be, Mg) materials: DFT predictions for photovoltaic applications

Abstract

Perovskites have attracted a lot of interest due to their potential use in solar cells and alternative forms of energy. This study uses Density Functional Theory based Generalized Gradient Approximations and Perdew Burke Ernzerhof (GGA-PBE) simulations to examine the thermodynamic, optoelectronic, and physical aspects of FrJCl₃ (J = Be, Mg). The tolerance factor (T_f = 1.17, 1.04), formation energy (H_f = − 3.397, − 3.511) eV/atoms, cohesive energy (CE = − 3.397, − 3.511) eV/atoms, and Born-stability (C_ij > 0) criteria ascertained by examining the elastic constants were used to examine the stability of the substances. According to calculations, the substances’ bandgaps E_g are 1.71 and 3.81 eV which confirm the semiconductor nature. Various optical factors are used to describe the origin of optical nature. At 12.20 eV and 12.31 eV, respectively, the determined values of the conductivity FrJCl₃ (J = Be, Mg) that produce the best results are 6.36 1/fs and 5.82 1/fs. For FrJCl₃ (J = Be, Mg), the highest values of α (ω) are 347,255.23 cm⁻¹ (14.12 eV) and 367,402.37 cm⁻¹ (14.41 eV), accordingly. The possibility of optoelectronic devices is increased when the absorption spectra change from the visible to the ultraviolet (UV) range. The compounds’ thermodynamic characteristics make them suitable for possible application in the production of thermoelectric devices. The thermodynamic stability is indicated by the predicted negative (-ve) values and the decreasing tendency of the energy at temperature (0.0–1000.0) K and pressure 0.0 GPa. Current materials are suited for energy-harvesting gadgets such as photovoltaic and optoelectronic applications.