›› 2014, Vol. 23 ›› Issue (12): 126102-126102.doi: 10.1088/1674-1056/23/12/126102

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube

郑红梅a, 房晓勇a, 蔡丽霞a, 尹爱查a, 金海波b, 于晓霞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:2014-04-04 修回日期:2014-06-30 出版日期:2014-12-15 发布日期:2014-12-15
  • 基金资助:
    Project supported by the State Key Program of the National Natural Science Foundation of China (Grant No. 51132002) and the Natural Science Foundation of Hebei Province, China (Grant No. A2011203026).

Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube

Zheng Hong-Mei (郑红梅)a, Fang Xiao-Yong (房晓勇)a, Cai Li-Xia (蔡丽霞)a, Yin Ai-Cha (尹爱查)a, Jin Hai-Bo (金海波)b, Yu Xiao-Xia (于晓霞)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:2014-04-04 Revised:2014-06-30 Online:2014-12-15 Published:2014-12-15
  • Contact: Fang Xiao-Yong, Cao Mao-Sheng E-mail:fang@ysu.edu.cn;caomaosheng@bit.edu.cn
  • Supported by:
    Project supported by the State Key Program of the National Natural Science Foundation of China (Grant No. 51132002) and the Natural Science Foundation of Hebei Province, China (Grant No. A2011203026).

摘要: The electronic structures and optical properties of N-doped ZnO bulks and nanotubes are investigated using the first-principles density functional method. The calculated results show that the main optical parameters of ZnO bulks are isotropic (especially in the high frequency region), while ZnO nanotubes exhibit anisotropic optical properties. N doping results show that ZnO bulks and nanotubes present more obvious anisotropies in the low-frequency region. Thereinto, the optical parameters of N-doped ZnO bulks along the [100] direction are greater than those along the [001] direction, while for N-doped nanotubes, the variable quantities of optical parameters along the [100] direction are less than those along the [001] direction. In addition, refractive indexes, electrical conductivities, dielectric constants, and absorption coefficients of ZnO bulks and nanotubes each contain an obvious spectral band in the deep ultraviolet (UV) (100 nm~ 300 nm). For each of N-doped ZnO bulks and nanotubes, a spectral peak appears in the UV and visible light region, showing that N doping can broaden the application scope of the optical properties of ZnO.

关键词: ZnO NTs, N-doped ZnO, electronic structure, optical properties, first-principles theory

Abstract: The electronic structures and optical properties of N-doped ZnO bulks and nanotubes are investigated using the first-principles density functional method. The calculated results show that the main optical parameters of ZnO bulks are isotropic (especially in the high frequency region), while ZnO nanotubes exhibit anisotropic optical properties. N doping results show that ZnO bulks and nanotubes present more obvious anisotropies in the low-frequency region. Thereinto, the optical parameters of N-doped ZnO bulks along the [100] direction are greater than those along the [001] direction, while for N-doped nanotubes, the variable quantities of optical parameters along the [100] direction are less than those along the [001] direction. In addition, refractive indexes, electrical conductivities, dielectric constants, and absorption coefficients of ZnO bulks and nanotubes each contain an obvious spectral band in the deep ultraviolet (UV) (100 nm~ 300 nm). For each of N-doped ZnO bulks and nanotubes, a spectral peak appears in the UV and visible light region, showing that N doping can broaden the application scope of the optical properties of ZnO.

Key words: ZnO NTs, N-doped ZnO, electronic structure, optical properties, first-principles theory

中图分类号:  (Nanotubes)

  • 61.46.Fg
61.72.uj (III-V and II-VI semiconductors) 73.22.-f (Electronic structure of nanoscale materials and related systems) 63.20.dk (First-principles theory)