›› 2015, Vol. 24 ›› Issue (3): 37504-037504.doi: 10.1088/1674-1056/24/3/037504

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Reduction of defect-induced ferromagnetic stability in passivated ZnO nanowires

吴芳a, 孟培雯b, 罗康b, 刘云飞b, 阚二军c   

  1. a School of Science, Nanjing Forestry University, Nanjing 210037, China;
    b College of Information Science and Technology, Nanjing Forestry University, Nanjing 210037, China;
    c Key Laboratory of Soft Chemistry and Functional Materials (Ministry of Education), and Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China
  • 收稿日期:2014-07-16 修回日期:2014-10-15 出版日期:2015-03-05 发布日期:2015-03-05
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11474165, 21203096, and 11204137), the Natural Science Foundation of Jiangsu Province, China (Grant Nos. BK20130031, BK20131420, and BK2012392), and the Fundamental Research Funds for the Central Universities of China (Grant No. 30920130111016).

Reduction of defect-induced ferromagnetic stability in passivated ZnO nanowires

Wu Fang (吴芳)a, Meng Pei-Wen (孟培雯)b, Luo Kang (罗康)b, Liu Yun-Fei (刘云飞)b, Kan Er-Jun (阚二军)c   

  1. a School of Science, Nanjing Forestry University, Nanjing 210037, China;
    b College of Information Science and Technology, Nanjing Forestry University, Nanjing 210037, China;
    c Key Laboratory of Soft Chemistry and Functional Materials (Ministry of Education), and Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, China
  • Received:2014-07-16 Revised:2014-10-15 Online:2015-03-05 Published:2015-03-05
  • Contact: Wu Fang E-mail:fangwu@mail.ustc.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11474165, 21203096, and 11204137), the Natural Science Foundation of Jiangsu Province, China (Grant Nos. BK20130031, BK20131420, and BK2012392), and the Fundamental Research Funds for the Central Universities of China (Grant No. 30920130111016).

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摘要： First-principles calculations are performed to study the electronic structures and magnetic properties of ZnO nanowires (NM). Our results indicate that the single Zn defect can induce large local magnetic moment (～ 2μB) in the ZnO NWs, regardless of the surface modification. Interestingly, we find that local magnetic defects have strong spin interaction, and favor room-temperature ferromagnetism in bared ZnO NW. On the other hand, although H passivation does not destroy the local magnetic moment of Zn vacancy, it does greatly reduce the spin interaction between magnetic defects. Therefore, our results indicate that H passivation should be avoided in the process of experiments to maintain the room-temperature ferromagnetism.

关键词: vacancy, magnetic interaction, ZnO nanowires, DFT calculations

Abstract: First-principles calculations are performed to study the electronic structures and magnetic properties of ZnO nanowires (NM). Our results indicate that the single Zn defect can induce large local magnetic moment (～ 2μB) in the ZnO NWs, regardless of the surface modification. Interestingly, we find that local magnetic defects have strong spin interaction, and favor room-temperature ferromagnetism in bared ZnO NW. On the other hand, although H passivation does not destroy the local magnetic moment of Zn vacancy, it does greatly reduce the spin interaction between magnetic defects. Therefore, our results indicate that H passivation should be avoided in the process of experiments to maintain the room-temperature ferromagnetism.

Key words: vacancy, magnetic interaction, ZnO nanowires, DFT calculations

中图分类号:  (Magnetic semiconductors)

  • 75.50.Pp
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.55.Gs (II-VI semiconductors) 75.10.-b (General theory and models of magnetic ordering)