Author(s)

Byung-Sub Kang¹, Kwang-Pyo Chae¹, Haeng-Ki Lee²

¹Nanotechnology Research Center, Department of Nano Science and Mechanical Engineering, Konkuk University, Chungju, South Korea.
²Department of Radiotechnology, Suseong College, Daegu, South Korea.

We investigated the electronic and magnetic properties for O or Zn defect of (Cu, N) or (Cu, F)-co- doped ZnO with the concentration of 2.77% - 8.33% by using the first-principles calculations. The ferromagnetic coupling of Cu atoms in (Cu, N)-codoped ZnO can be attributed to the hole-mediated double-exchange through the strong 2p-3d coupling between Cu and neighboring O (or N) atoms. The ferromagnetism in Cu-doped ZnO is controllable by changing the carrier density. The Cu magnetic moment in low Cu concentration (2.77%) is increased by the N-doping, while for the F-doping it decreases. For two Cu atoms of Zn_0.9445Cu_0.0555O with O vacancy, the antiferromagnetic state is more energetically favorable than the ferromagnetic state.

The p-Type ZnO: Cu, Carrier Doping, Ferromagnetic, Half-Metallic, First-Principles

Kang, B. , Chae, K. and Lee, H. (2014) Effect on Defect in N or F-Doped Ferromagnetic Zn_1-xCu_xO: First-Principles Study. Materials Sciences and Applications, 5, 1004-1010. doi: 10.4236/msa.2014.514102.