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《Acta Physico-Chimica Sinica》 2015-07
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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;School of Science, Wuhan University of Technology;  
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 Zn O metallic. Y-doped Zn O 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 Cuions, which can be exploited to fabricate the opto-electronic devices.
【Fund】: 中央高校基本科研业务费专项资金(2014-zy-164)资助项目~~
【CateGory Index】: O641;O614.241
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