Citation: ZHANG Fu-Chun, ZHANG Wei-Hu, DONG Jun-Tang, ZHANG Zhi-Yong. Electronic Structure and Magnetism of Ni-Doped ZnO Nanowires[J]. Acta Physico-Chimica Sinica, ;2011, 27(10): 2326-2332. doi: 10.3866/PKU.WHXB20111016 shu

Electronic Structure and Magnetism of Ni-Doped ZnO Nanowires

1.
1. College of Physics & Electronic Information, Yan'an University, Yan'an 716000, Shannxi Province, P. R. China;
2. School of Information Science and Technology, Northwest University, Xi'an 710127, P. R. China

Received Date: 30 May 2011
Available Online: 18 August 2011
Fund Project: 国家自然科学基金(60976069) (60976069) 陕西省自然科学基金(2010JM8020) (2010JM8020) 陕西省教育厅专项科研基金(2010JK923, 11JK0846) (2010JK923, 11JK0846)延安大学博士科研启动基金(YD2009-01)资助项目 (YD2009-01)

Based on spin-polarized density functional theory we studied the electronic structures, magnetic and optical properties of Ni-doped ZnO nanowires. The magnetic results show that three magnetic coupling states are present: ferromagnetic (FM), antiferromagnetic (AFM), and paramagnetic (PM) states for the six kinds of Ni-doped configurations. The calculated energy results indicate that antiferromagnetic coupling is more stable when Ni atoms substitute for Zn atoms in the ZnO nanowires on the outside surface along the [0001] direction. AFM coupling has a metallic nature. The FM results from the density of states show that the spin polarization phenomenon appears near the Fermi level and causes strong hybridization between Ni 3d and O 2p. Moreover, the magnetic moments mainly originate from the unpaired electrons of the Ni 3d orbitals and the electrons of the O 2p orbitals contribute a little to the magnetic moments. The coupling of FM has a half-metal nature. In addition, the optical properties indicate that the absorption peaks show a significant red shift and od emission in the far UV band while a blue shift is apparent for the near UV band (380 nm). These results indicate that the Ni-doped ZnO nanowires are promising magneto-optical electronic materials and they can be used for nanoscale spintronics device materials.
- ZnO,
- Nanowire,
- First-principles,
- Doping,
- Magnetic property
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