Mechanically Stable, Thermodynamic, Photo-Catalytic and Ferromagnetic Characteristic of Ferrites Al₂Mn(S/Se)₄ for Energy Storage Applications: DFT-Calculations

Ferrites are remarkable compounds for energy harvesting and spintronic applications. For this purpose, mechanically stable, thermodynamic, photo-catalytic, and ferromagnetic characteristics of ferrites Al2Mn(S/Se)4 have been investigated significantly using PBEsol-GGA and modified Becke Johnson potential (TB-mBJ). In order to determine structural stability, we calculate formation energy (Ef) and Born stability criteria that confirm the structural stability of the Al2Mn(S/Se)4. 2D and 3D plots of Poisson’s ratio (υ) and linear compressibility are also used to indicate the stability of these materials. Additionally, thermodynamic characteristics reveal that both ferrites are stable. Spin-polarized electronic properties indicate that both ferrites are ferromagnetic semiconductors with bandgap values of 2.0 eV and 1.3 eV. The hybridization process, exchange constants, double exchange mechanism, and exchange energies are useful in ferromagnetism. The ferromagnetism has been produced due to exchange of spin of electrons rather than the clustering effects of the interior magnetic field of Mn atoms in the structures. It was confirmed through the decrease of magnetic moments of M and its movement towards nonmagnetic (Al, S/Se) sites. Finally, photo-catalytic properties are investigated to show appropriate choice for the oxidation of H2O at pH values 0–7.