Thermodynamic phase diagram, magneto-optic and thermoelectric properties of the AlXN (X = Co, Fe and Mn) nano-sheet: DFT and TDDFT calculations

Abstract

Based on the density functional theory, the phase diagrams, the structural, electronic, magneto-optic, and thermoelectric properties of the two-dimensional AlN structure are investigated with impurities Mn, Fe and Co in the position of Al and N atoms. Mechanical calculations show that all structures have a ground state point, and phase diagram calculations also confirm this. So that, for the negative chemical potentials of the Al atom, compounds that have impurity instead of the N atom are more stable, while at chemical potentials above −0.15 and positive regions, compounds that have impurities in the position of the Al atom are more stable. The electronic calculations show that in all the compounds, there is a magnetic behavior except in AlCoN–N ( N is replaced by Co). Hence, we see the emergence of magnetic gaps in two spins up and dn. The calculations of the magneto-optical Kerr effect show that the AlMnN-Al AlCoN–Al AlCoN–Al AlMnN-N combinations have appropriate angles of Kerr rotation at the UV edge, in particular, AlCoN–Al, in the range of 4 to 5 eV, we observed clockwise and counterclockwise rotations in Kerr angle, and also the most elasticity of light occurs.