Photocatalysis property of V-N codoped wurtzite ZnO by first-principles study

Gui Qing-Feng; Cui Lei; Pan Jing; Hu Jing-Guo

doi:10.7498/aps.62.087103

Abstract

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.

Keywords:

Authors and contacts

1.
College of Physics Science and Technology, Yangzhou University, Yangzhou 225002, China;
2.
Suqian College, Suqian 223800, China
Funds: Project supported by the Young Scientists Fund of the National Natural Science Foundation of China (Grant Nos. 11104239, 11104240), the Natural Science Foundation of the Higher Education Institutions of Jiangsu Province, China (Grant No. 12KJB140011), and the Creative Research Project of the Graduate Student of Jiangsu Province, China (Grant No. CXLX12_0906).

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[19]	Xie F W, Yang P, Li P, Zhang L Q 2012 Opt. Commun. 285 2660
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[24]	Zong Y, Zhao Q 2008 Catal. Lett. 124 111
[25]	Hendry E, Koeberg M, O'Regan B, Bonn M 2006 Nano Lett. 6 755
[26]	Wang L W, Meng L J, Teixeira V, Song S G, Xu Z, Xu X R 2009 Thin Solid. Films 517 3721
[27]	Yang X Y, Wolcott A, Wang G M, Sobo A, Fitzmorris R C, Qian F, Zhang J Z, Li Y 2009 Nano Lett. 9 2331
[28]	Segall M D, Lindan P J D, Probert M J 2002 J. Phys. Cond. Matt. 14 2717
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[30]	Gao G Y, Yao K L, Liu Z L, Li Y L, Li Y C, Liu Q M 2006 Solid. State. Commun. 138 494
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Cited By

[1]	Park T Y, Choi Y S, Kim S M, Jung G Y, Park S J, Kwon B J, Cho Y H 2011 Appl. Phys. Lett. 98 251111
[2]	Leung Y H, He Z B, Luo L B, Tsang C H A, Wong N B, Zhang W J, Lee S T 2010 Appl. Phys. Lett. 96 053102
[3]	Wang G, Chu S, Zhan N, Lin Y, Chernyak L, Liu J L 2011 Appl. Phys. Lett. 98 041107
[4]	Olad A, Nosrati R 2012 Res. Chem. Intermed. 38 323
[5]	Wei S Y, Wang Z G, Yang Z X 2007 Chin. Phys. Lett. 24 800
[6]	Hou Q Y, Zhao C W, Jin Y J 2009 Acta Phys. Sin. 58 7136 (in Chinese) [侯清玉, 赵春旺, 金永军 2009 58 7136]
[7]	Sans J A, Sánchez-Royo J F, Segura A, Tobias G, Canadell E 2009 Phys. Rev. B 79 195105
[8]	Lai H H, Kuznetsov V L, Egdell R, Edwards P P 2012 Appl. Phys. Lett. 100 072106
[9]	Li L Y, Wang W H, Liu H, Liu X D, Song Q G, Ren S W 2009 J. Phys. Chem. C 113 8460
[10]	Wu C, Shen L, Yu H G, Zhang Y C, Huang Q L 2012 Mater. Lett. 74 236
[11]	Chen L C, Tu Y J, Wang Y S, Kan R S, Huang C M 2008 J. Photochem. Photobiol. A 199 170
[12]	Shinde S S, Bhosale C H, Rajpure K Y 2012 J. Photochem. Photobiol. B 113 70
[13]	Shinde S S, Rajpure K Y 2012 J. Alloys Compd. 522 118
[14]	Liu W W, Yao B, Zhang Z Z, Li Y F, Li B H, Shan C X, Zhang J Y, Shen D Z, Fan X W 2011 J. Appl. Phys. 109 093518
[15]	Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520 (in Chinese) [段满益, 徐明, 周海平, 陈青云, 胡志刚, 董成军 2008 57 6520]
[16]	van de Pol F C M 1990 Cerarn. Bull. 69 1959
[17]	Ye Y H, Lü B, Zhang W G, Huang H W, Ye Z Z 2012 Acta Phys. Sin. 61 048401 (in Chinese) [叶颖惠, 吕斌, 张维广, 黄宏文, 叶志镇 2012 61 048401]
[18]	Hu X Y, Tian H W, Song L J, Zhu P W, Qiao L 2012 Acta Phys. Sin. 61 056102 (in Chinese) [胡小颖, 田宏伟, 宋立军, 朱品文, 乔靓 2012 61 056102]
[19]	Xie F W, Yang P, Li P, Zhang L Q 2012 Opt. Commun. 285 2660
[20]	Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J 2008 Acta Phys. Sin. 57 3760 (in Chinese) [赵宗彦, 柳清菊, 朱忠其, 张瑾 2008 57 3760]
[21]	Zhang X J, Gao P, Liu Q J 2010 Acta Phys. Sin. 59 4930 (in Chinese) [张学军, 高攀, 柳清菊 2010 59 4930]
[22]	Liang P, Wang L, Xiong S Y, Dong Q M, Li X Y 2012 Acta Phys. Sin. 61 053101 (in Chinese) [梁培, 王乐, 熊斯雨, 董前民, 李晓艳 2012 61 053101]
[23]	Wang D Y, Gao S X, Li G, Zhao M 2010 Acta Phys. Sin. 59 3473 (in Chinese) [王德义, 高书霞, 李刚, 赵鸣 2010 59 3473]
[24]	Zong Y, Zhao Q 2008 Catal. Lett. 124 111
[25]	Hendry E, Koeberg M, O'Regan B, Bonn M 2006 Nano Lett. 6 755
[26]	Wang L W, Meng L J, Teixeira V, Song S G, Xu Z, Xu X R 2009 Thin Solid. Films 517 3721
[27]	Yang X Y, Wolcott A, Wang G M, Sobo A, Fitzmorris R C, Qian F, Zhang J Z, Li Y 2009 Nano Lett. 9 2331
[28]	Segall M D, Lindan P J D, Probert M J 2002 J. Phys. Cond. Matt. 14 2717
[29]	Saha S, Sinha T P 2000 Phys. Rev. B 62 8828
[30]	Gao G Y, Yao K L, Liu Z L, Li Y L, Li Y C, Liu Q M 2006 Solid. State. Commun. 138 494
[31]	Qiu Y C, Yan K Y, Deng H, Yang S H 2012 Nano Lett. 12 407
[32]	Duan X M, Stampfl C, Bilek M M M, McKenzie D R 2009 Phys. Rev. B 79 235208

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Vol. 62, Issue 8 - 2013-04-20

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