Theoretical study of different aspects of Al-based fluoroperovskite AlMF (M = Cu, Mn) compounds 3 using TB-MBJ potential approximation method for generation of energy

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.

Automated summary

This study computationally investigates Al-based fluoroperovskites compounds and their various properties. It finds that these compounds exhibit stable structures and good mechanical properties, with AlCuF3 exhibiting metallicity and AlMnF3 being a semiconductor. The compounds also have low refractive index, high absorption coefficient, and conductivity, making them useful in conducting industries.