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《Acta Physica Sinica》 2013-08
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Photocatalysis property of V-N codoped wurtzite ZnO by first-principles study

Gui Qing-Feng 1) Cui Lei 2) Pan Jing 1) Hu Jing-Guo 1) 1) ( College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China ) 2) ( Suqian College, Suqian 223800, China )  
Based on density functional theory of first-principle theory, we systematically investigate the electronic structure and optical property of V-, N-monodoping and V-N codopiong and compare with pure ZnO. The results show that the absorption in the visible light region is enhanced for the doped system, especially for V-N codoped ZnO. The calculated biding energy indicates that the V-N codoping is the most stable system, thus, V-N codoped ZnO is considered as an ideal photocatalyst. Moreover, the method of anion-cation codoping could be better used in photoelectrochemistry and also in the preparation of stable and high performance short wavelength photoelectron devices.
【Fund】: 国家自然科学基金青年基金(批准号:11104239 11104240);; 江苏省高校自然科学研究基金(批准号:12KJB140011);; 江苏省研究生科研创新计划(批准号:CXLX120906)资助的课题~~
【CateGory Index】: O469
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