First-Principles Study of Fe-Doped ZnO Nanowires

Using first-principles theory, we predict magnetic, electronic and optical properties in Fe-doped ZnO nanowires. The results show that ferromagnetic (FM) coupling of configuration V is the most stable, and the strong hybridization effect between Fe 3d and O 2p states is found near the Fermi level, and it is obvious that the ferromagnetic system is electron−spin polarization of 100% and half-metallic. Given antiferromagnetic (AFM) coupling, the system generates small spin polarization near the Fermi level, indicating metallicity. The magnetic moments mainly arise from Fe 3d orbitals. In addition, the results of optical properties show that the Fe-doped ZnO nanowires have apparent absorption peaks in the ultraviolet band and that there is a small red shift and a strong blue shift in the near and far ultraviolet band, indicating that Fe-doped ZnO nanowires are a type of magneto-optical materials with great promise.