Theoretical study of different aspects of Al-based fluoroperovskite AlMF3(M = Cu, Mn) compounds using TB-MBJ potential approximation method for generation of energy

•Al-based fluoroperovskites compounds AlMF3 (M = Cu, Mn) are investigated computationally and studied their different aspects utilising TB-MBJ potential approximations for generation of energy due too much attention because of their ever-increasing power conversion efficiency.•The IRelast algorithm is used to forecast elastic properties.•The metallic nature of the AlCuF3 compounds is revealed by their narrow indirect band gap.•Owing to the indirect band gap, the applications of these compounds are deemed in conducting industries.•Here we using these compounds for the first time and examined using the computational method, which delivers all-inclusive view into the different properties. Al-based fluoroperovskites compounds AlMF3 (M = Cu, Mn) are researched computationally, and their various aspects are examined using TB-MBJ potential approximations for energy generation. This is due to their increasing power conversion efficiency, which has drawn a lot of attention. These compounds are cubic and stable in terms of structure, according to the Birch Murnaghan curve and tolerance factor. Computed are the optimised lattice parameters and the optimal volume Vo of the compounds matching the ideal energies. These compounds are mechanically stable, anisotropic, and ductile, according to the IRelast algorithm's predictions of elastic properties. At (X-M) symmetry points, AlCuF3 and AlMnF3 have a small indirect band gap, with band gaps of −0.54 eV for AlCuF3 and 0.45 eV for AlMnF3, respectively. The AlCuF3 compounds' narrow indirect band gap reveals their metallic character. AlMnF3, however, is a semiconductor. The offering of various elemental states to the conduction and valence bands is calculated using the partial and total density of states (TDOS & PDOS). These compounds exhibit low refractive index, high absorption coefficient, and conductivity at high energy ranges, according to an analysis of their optical properties. These compounds have applications in conducting industries because of the indirect band gap. Here, we used these compounds for the first time and used a computational method to study them, which provides a comprehensive perspective of all the various features.