Study on the eletronic structure and effective mass of Mg–Fe co-doped GaN based on first principles

According to the first-principle method for the density functional theory (DFT), combined with the hybrid functional (HSE06), the electronic structure and effective mass of Mg-doped GaN and Mg–Fe co-doped GaN systems are calculated, and the stability of the co-doped structure is analyzed from the perspective of formation energy and phonon dispersion. The results showed that the introduction of Fe improved the characteristics of GaN:Mg system: the GaN material doped with Mg merely would cause the material’s valence band maximum to exceed the Fermi level, presenting a [Formula: see text]-type conduction; the addition of Fe increased the energy band density of the system, and the insulation of the material was enhanced due to the higher energy level of the introduced impurity. Furthermore, the influence of Mg doping on the magnetic properties of GaN-based diluted magnetic semiconductor (DMS) was considered as well, with the magnetic moment obtained from co-doping Mg–Fe slightly reduced by a comparison of that of GaN:Fe measured by our research group. The results showed that the difference in the effective mass of GaN:Mg:Fe system in different directions was smaller than that of GaN:Mg system, indicating that the anisotropy of the system was reduced by doping Fe.