Exploring the inorganic perovskite materials MgSbX (Where, X=I, Br, Cl and F) through the perspective of density functional theory: Adjustment of physical characteristics as consequence of strain.

The solar technology industry has lately given inorganic perovskite materials an abundance of thought because of their unique optical, electrical and structural characteristics. Issues pertaining to lead (Pb) toxicity and instability require being referred to promptly, making lead-free atomically designed metal halide perovskites of foremost importance to the photovoltaic and optoelectronic industries. Perovskites, a class of inorganic metal halide semiconductors, have variant similarities with (X = I, Br, Cl and F). According to the space group Pm-3m (X = I, Br, Cl and F) has a cubic perovskite crystal structure. Utilizing first-principles density-functional theory (FPDFT), The intention of this investigation is to analyze how strain and spin-orbit coupling (SOC) impact the structural, electrical, optical and mechanical features of the inorganic cubic perovskite of (X = I, Br, Cl and F). At the point between R and Γ, the molecule displays an indirect bandgap of 0.105 eV, 0.957 eV, 1.728 eV. At the Γ point, the molecule displays a direct bandgap of 3.184 eV. The bandgaps of the and perovskites are 0.198 eV, 1.203 eV, 1.901 eV and 3.723 eV respectively, when considering the spin-orbital coupling (SOC) quantum influence. A wider bandgap is investigated for increasing compressive strain while a smaller bandgap is observed for increasing tensile strain. Apart from the elastic constants and anisotropic factors, other factors that are anticipated include Pugh's ratio, Poisson's ratio, bulk modulus and others. Isotropic, ductile and mechanically stable are the words that best describe these materials, according to the elastic property evaluations. In the photon energy range that is appropriate for solar cells, the dielectric constant spikes of are found to be visible. Therefore, (X = I, Br, Cl and F) perovskite is a good material to use in solar cells for managing light and producing electricity.