The electronic, optical and magnetic properties of Fe doped ZnO and (Fe, Al) co-doped ZnO from first-principles calculations

To analyse the electronic, optical and magnetic properties of Fe doped ZnO and (Fe, Al) co-doped ZnO, we investigated the parameters of the electronic structure, the density of states (DOS), the spatial spin density distribution, the absorption spectrum and the reflectivity spectrum by using first-principles based on density functional theory (DFT). It is found that the lattice constants of Fe doped ZnO and (Fe, Al) co-doped ZnO are changed owing to different ionic radii of Fe ion and Al ion substituted in the ZnO lattice. The electronic conductivity of (Fe, Al) co-doped ZnO is better than that of Fe doped ZnO because of doping Al. Al ion does not directly make contribution to magnetic moment. However, Al ion influences other ions and then influences magnetic moment indirectly. Meanwhile, with doping Al, the absorption edge and the reflectivity edge move to high-energy direction and show a blue shift, and the absorption spectrum peak and the reflectivity spectrum peak become lower.