Acta Phys. -Chim. Sin. ›› 2015, Vol. 31 ›› Issue (7): 1302-1308.doi: 10.3866/PKU.WHXB201505081

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

First-Principles Calculations of the Electronic Structure and Optical Properties of Y-Cu Co-Doped ZnO

YUAN Jun-Hui, GAO Bo, WANG Wen, WANG Jia-Fu   

  1. School of Science, Wuhan University of Technology, Wuhan 430070, P. R. China
  • Received:2015-01-08 Revised:2015-05-08 Published:2015-07-08
  • Contact: YUAN Jun-Hui, WANG Jia-Fu E-mail:yuanjhwhut@whut.edu.cn;jasper@whut.edu.cn
  • Supported by:

    The project was supported by the Fundamental Research Funds for the Central Universities, China (2014-zy-164).

Abstract:

Using the pseudo-potential plane-wave based on the density functional theory (DFT), the electronic structures and optical properties of intrinsic ZnO, Y-, Cu-, and Y-Cu co-doped ZnO were studied. The results show that the conductivity of ZnO can be improved by Y and Cu doping because of the increase in carrier concentration under the order of magnitude of the doping concentration in this paper. Y-Cu co-doping leads to degeneration and makes ZnO metallic. Y-doped ZnO can show enhanced light absorption in the ultraviolet region, while doping with Cu enhances absorption in the visible and near ultraviolet regions. Y-Cu co-doping greatly increases the absorption of visible and near ultraviolet regions owing to the synergistic effect between Y ions and Cu ions, which can be exploited to fabricate the opto-electronic devices.

Key words: Y-Cu co-doped ZnO, First principles, Electronic structure, Optical property

MSC2000: 

  • O641