Acta Phys. -Chim. Sin. ›› 2011, Vol. 27 ›› Issue (10): 2326-2332.doi: 10.3866/PKU.WHXB20111016

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Electronic Structure and Magnetism of Ni-Doped ZnO Nanowires

ZHANG Fu-Chun1, ZHANG Wei-Hu1, DONG Jun-Tang1, ZHANG Zhi-Yong2   

  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:2011-05-30 Revised:2011-07-26 Published:2011-09-27
  • Contact: ZHANG Fu-Chun E-mail:zhangfuchun72@163.com
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (60976069), Natural Science Foundation of Shaanxi Province, China (2010JM8020), Specialized Research Fund of the Educational Committee of Shaanxi Province, China (2010JK923, 11JK0846), and Scientific Research Foundation for Doctor of Yan'an University, China (YD2009-01).

Abstract: 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 good 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.

Key words: ZnO, Nanowire, First-principles, Doping, Magnetic property

MSC2000: 

  • O646