Citation: YUAN Jun-Hui, GAO Bo, WANG Wen, WANG Jia-Fu. First-Principles Calculations of the Electronic Structure and Optical Properties of Y-Cu Co-Doped ZnO[J]. Acta Physico-Chimica Sinica, ;2015, 31(7): 1302-1308. doi: 10.3866/PKU.WHXB201505081 shu

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

1.
School of Science, Wuhan University of Technology, Wuhan 430070, P. R. China

Received Date: 8 January 2015
Available Online: 8 May 2015
Fund Project: 中央高校基本科研业务费专项资金(2014-zy-164)资助项目 (2014-zy-164)

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.
- Y-Cu co-doped ZnO,
- First principles,
- Electronic structure,
- Optical property
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沈阳化工大学材料科学与工程学院沈阳 110142