A strategy of enhancing the photoactivity of TiO2 containing nonmetal and transition metal dopants

doi:10.1088/1674-1056/23/2/027305

Abstract An effective structural codoping approach is proposed to modify the photoelectrochemical (PEC) properties of anatase TiO₂ by being doped with nonmetal (N or/and C) and transition metal (Re) elements. The electronic structures and formation energies of different doped systems are investigated using spin-polarized density functional theory. We find that (C, Re) doped TiO₂, with a low formation energy and a large binding energy, reduces the band gap to a large extent, thus it could contribute to the significant enhancement of the photocatalytic activity in the visible-light region. It should be pointed out that, to be successful, the proper proportion of the dopants C and Re should be controlled, so that reasonable PEC properties can be achieved.

Keywords: codoping photoactivity density functional theory formation energy

Received: 23 July 2013
Revised: 11 September 2013
Accepted manuscript online:

PACS:	73.50.Pz	(Photoconduction and photovoltaic effects)
	61.72.Bb	(Theories and models of crystal defects)
	71.20.Nr	(Semiconductor compounds)
	84.60.-h	(Direct energy conversion and storage)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11074135).

Corresponding Authors: Duan Xiang-Mei
E-mail: duanxiangmei@nbu.edu.cn

About author: 73.50.Pz; 61.72.Bb; 71.20.Nr; 84.60.-h

Cite this article:

Li Wei (李伟), Wei Shi-Hao (韦世豪), Duan Xiang-Mei (段香梅) A strategy of enhancing the photoactivity of TiO₂ containing nonmetal and transition metal dopants 2014 Chin. Phys. B 23 027305

[1]	Fujishima A and Honda K 1972 Nature 238 37
[2]	Grätzel M 2001 Nature 414 338
[3]	Hoffmann M R, Martin S T, Choi W and Bahnemann D W 1995 Chem. Rev. 95 69
[4]	Chen X and Mao S 2007 Chem. Rev. 107 2891
[5]	Yin W J, Tang H W, Wei S H, Al-Jassim M, Turner J and Yan Y F 2010 Phys. Rev. B 82 045106
[6]	Gai Y Q, Li J B, Li S S, Xia J B and Wei S H 2009 Phys. Rev. Lett. 102 036402
[7]	Asahi R, Morikawa T, Ohwaki T, Aoki K and Taga Y 2001 Science 293 269
[8]	Yang K S, Dai Y, Huang B B and Whangbo M H 2009 J. Phys. Chem. C 113 2624
[9]	Khan S, Al-Shahry M and Ingler W B 2002 Science 297 2243
[10]	Lu J B, Dai Y, Guo M, Yu L, Lai K R and Huang B B 2012 Appl. Phys. Lett. 100 102114
[11]	Valentin C D, Pacchioni G and Selloni A 2004 Phys. Rev. B 70 085116
[12]	Lindgren T, Mwabora J M, Avenda E, Jonsson J, Hoel E, Granqvist C G and Lindquist S E 2003 J. Phys. Chem. B 107 5709
[13]	Irie H, Watanabe Y and Hashimoto K 2003 J. Phys. Chem. B 107 5483
[14]	Lin Z, Orlov A, Lambert R M and Payne M C 2005 J. Phys. Chem. B 109 20948
[15]	Choi W, Termin A and Hoffmann M R 1994 J. Phys. Chem. 98 13669
[16]	Mu W, Herrmann J and Pichat P 1989 Catal. Lett. 3 73
[17]	Peng H W, Li J B, Li S S and Xia J B 2008 J. Phys.: Condens. Matter 20 125207
[18]	Kulik H, Cococcioni M, Scherlis D A and Marzari N 2006 Phys. Rev. Lett. 97 103001
[19]	Long R and English N J 2011 Phys. Rev. B 83 155209
[20]	Couselo N, Einschlag F S, Candal R J and Jobbagy M 2008 J. Phys. Chem. C 112 1094
[21]	Gao B F, Ma Y, Cao Y A, Yang W S and Yao J N 2006 J. Phys. Chem. B 110 14391
[22]	Long R and English N J 2009 Appl. Phys. Lett. 94 132102
[23]	Zhu W G, Qiu X F, Lancu V, Chen X Q, Pan H, Wang W, Dimitrijevic N M, Rajh T, Meyer H M, Paranthaman M P, Stocks G M, Weitering H H, Gu B H, Eres G and Zhang Z Y 2009 Phys. Rev. Lett. 103 226401
[24]	Celik V and Mete E 2012 Phys. Rev. B 86 205112
[25]	Wang P, Liu Z R, Lin F, Zhou G, Wu J, Duan W H, Gu B L and Zhang S B 2010 Phys. Rev. B 82 193103
[26]	Wang D, Zou Y H, Wen S C and Fan D Y 2009 Appl. Phys. Lett. 95 012106
[27]	Baroni S, Gironcoli S, Corso A D and Giammozzi P http://www.pwscf.org
[28]	Blöchl P E 1994 Phys. Rev. B 50 17953
[29]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[30]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[31]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[32]	Park C H and Chadi D J 1995 Phys. Rev. Lett. 75 1134
[33]	Yin W J, Wei Su-huai, Al-Jassim M and Yan Y F 2011 Phys. Rev. Lett. 106 066801
[34]	Walle C G and Neugebauer J 2004 J. Appl. Phys. 95 3851

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A strategy of enhancing the photoactivity of TiO2 containing nonmetal and transition metal dopants

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A strategy of enhancing the photoactivity of TiO₂ containing nonmetal and transition metal dopants