中国物理B ›› 2015, Vol. 24 ›› Issue (12): 127307-127307.doi: 10.1088/1674-1056/24/12/127307

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

Structures and electrical properties of pure and vacancy-included ZnO NWs of different sizes

于晓霞a, 周彦a, 刘甲b, 金海波b, 房晓勇a, 曹茂盛b   

  1. a School of Science, Yanshan University, Qinhuangdao 066004, China;
    b School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China
  • 收稿日期:2015-07-09 修回日期:2015-08-25 出版日期:2015-12-05 发布日期:2015-12-05
  • 通讯作者: Fang Xiao-Yong, Cao Mao-Sheng E-mail:fang@ysu.edu.cn;caomaosheng@bit.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51132002 and 11574261) and the Natural Science Foundation of Hebei Province, China (Grant No. A2015203261).

Structures and electrical properties of pure and vacancy-included ZnO NWs of different sizes

Yu Xiao-Xia (于晓霞)a, Zhou Yan (周彦)a, Liu Jia (刘甲)b, Jin Hai-Bo (金海波)b, Fang Xiao-Yong (房晓勇)a, Cao Mao-Sheng (曹茂盛)b   

  1. a School of Science, Yanshan University, Qinhuangdao 066004, China;
    b School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China
  • Received:2015-07-09 Revised:2015-08-25 Online:2015-12-05 Published:2015-12-05
  • Contact: Fang Xiao-Yong, Cao Mao-Sheng E-mail:fang@ysu.edu.cn;caomaosheng@bit.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 51132002 and 11574261) and the Natural Science Foundation of Hebei Province, China (Grant No. A2015203261).

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摘要： The structures and electronic properties of ZnO nanowires (NWs) of different diameters are investigated by employing the first-principles density functional theory. The results indicate that the oxygen vacancy (VO) exerts a more evident influence on the band gap of the ZnO NWs. However, the effect will be weakened with the increase of the diameter. In addition, the energy band shifts downward due to the existence of VO and the offset decreases with the reduction of the VO concentration. As the concentration of surface Zn atoms decreases, the conduction band shifts downward, while 2p electrons are lost in the oxygen vacancy, resulting in the split of valence band and the formation of an impurity level. Our findings agree well with the previous observations and will be of great importance for theoretical research based on ZnO NWs.

关键词: ZnO NWs, oxygen vacancies, lattice structure, electronic properties, first-principles theory

Abstract: The structures and electronic properties of ZnO nanowires (NWs) of different diameters are investigated by employing the first-principles density functional theory. The results indicate that the oxygen vacancy (VO) exerts a more evident influence on the band gap of the ZnO NWs. However, the effect will be weakened with the increase of the diameter. In addition, the energy band shifts downward due to the existence of VO and the offset decreases with the reduction of the VO concentration. As the concentration of surface Zn atoms decreases, the conduction band shifts downward, while 2p electrons are lost in the oxygen vacancy, resulting in the split of valence band and the formation of an impurity level. Our findings agree well with the previous observations and will be of great importance for theoretical research based on ZnO NWs.

Key words: ZnO NWs, oxygen vacancies, lattice structure, electronic properties, first-principles theory

中图分类号:  (II-VI semiconductors)

  • 73.61.Ga
81.07.Gf (Nanowires) 61.72.jd (Vacancies) 63.20.dk (First-principles theory)