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This work describes an ab initio principle computational examination of the optical, structural, elastic, electronic and mechanical characteristics of aluminum-based compounds AlRF3 (R = N, P) halide-perovskites. For optimization purposes, we used the Birch–Murnaghan equation of state and discovered that the compounds AlNF3 and AlPF3 are both structurally stable. The IRelast software was used to compute elastic constants (ECs) of the elastic properties. The aforementioned compounds are stable mechanically. They exhibit strong resistance to plastic strain, possess ductile nature and anisotropic behavior and are scratch-resistant. The modified Becke–Johnson (Tb-mBJ) approximation was adopted to compute various physical properties, revealing that AlNF3 and AlPF3 are both metals in nature. From the density of states, the support of various electronic states in the band structures are explained. Other various optical characteristics have been calculated from the investigations of the band gap energy of the aforementioned compounds. These compounds absorb a significant amount of energy at high levels. At low energy levels, the compound AlNF3 is transparent to incoming photons, whereas the compound AlPF3 is somewhat opaque. The examination of the visual details led us to the deduction that the compounds AlNF3 and AlPF3 may be used in making ultraviolet devices based on high frequency. This computational effort is being made for the first time in order to investigate the aforementioned properties of these chemicals, which have yet to be confirmed experimentally.

This research is being conducted to learn more about various compounds and their potential uses in various fields such as renewable energy, electrical conductivity, the study of optoelectronic properties, the use of light-absorbing materials in photovoltaic device thin-film LEDs, and field effect transistors (FETs). AgZF3 (Z = Sb, Bi) compounds, which are simple, cubic, ternary fluoro-perovskites, are studied using the FP-LAPW and low orbital algorithm, both of which are based on DFT. Structure, elasticity and electrical and optical properties are only some of the many features that can be predicted. The TB-mBJ method is used to analyze several property types. An important finding of this study is an increase in the bulk modulus value after switching Sb to Bi as the metallic cation designated as “Z” demonstrates the stiffness characteristic of a material. The anisotropy and mechanical balance of the underexplored compounds are also revealed. Our compounds are ductile, as evidenced by the calculated Poisson ratio, Cauchy pressure, and Pugh ratio values. Both compounds exhibit indirect band gaps (X-M), with the lowest points of the conduction bands located at the evenness point X and the highest points of the valence bands located at the symmetry point M. The principal peaks in the optical spectrum can be understood in light of the observed electronic structure.