First-principles study on the electronic and optical properties of the (Eu,N)-codoped anatase TiO2 photocatalyst

Liu Fang; Jiang Zhen-Yi

doi:10.7498/aps.62.193103

Abstract

We have calculated the electronic and optical properties of Eu-doped, N-doped, and (Eu,N)-codoped TiO2 using plane-wave pseudopotential method based on the density functional theory. The calculated results show that there are impurity levels of Eu 4f appearing in the band gap of Eu-doped system, and N-doped system can lead to narrowing of the band gap. Moreover, the synergistic effect of the Eu and N codoped TiO2 leads to the lattice distortion and band gap narrowing. Optical absorption curves indicate that the (Eu,N)-codoped system exhibits a significant red-shift of absorption edge, which enhances the visible-light photocatalytic activity.

Keywords:

Authors and contacts

Liu Fang^1,2,
Jiang Zhen-Yi¹

1.
Institute of Modern Physics, Northwest University, Xi’an 710069, China;
2.
Department of Physics and Electronics, Shanxi Datong University, Datong 037009, China
Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 10647008, 50971099), the Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20096101110017).

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[20]	Yang K, Dai Y, Huang B 2008 Chem. Phys. Lett. 456 71

Cited By

[1]	Fujishima A, Honda K 1972 Nature 238 37
[2]	Asahi R, Morikawa T, Ohwaki T, Aoki K, Taga Y 2001 Science 293 269
[3]	Hoffmann M R, Matrin S T, Wonyong C, Bahnemann D W 1995 Chem. Rev. 95 69
[4]	Jing L Q, Sun X J, Shang J 2003 Sol. Ener. Mater. Sol. Cells 79 133
[5]	Byme J A, Eggins B R, Brown N M D 1998 Appl. Catal. B 17 25
[6]	Tang H, Lévy F, Berger H, Schmid P E 1995 Phys. Rev. B 52 7771
[7]	Zhao D, Huang X, Tian B, Zhou S, Li Y, Du Z 2011 Appl. Phys. Lett. 98 162107
[8]	Jia L, Wu C, Li Y, Han S, Li Z, Chi B, Pu J, Jian L 2011 Appl. Phys. Lett. 98 211903
[9]	Tan K, Zhang H, Xie C, Zheng H, Gu Y, Zhang W F 2010 Catal. Commun. 11 331
[10]	Li N, Yao K L, Li L, Sun Z Y, Gao G Y, Zhu L 2011 J. Appl. Phys. 110 073513
[11]	Su Y, Xiao Y, Li Y, Du Y, Zhang Y 2011 Mater. Chem. Phys. 126 761
[12]	Nakhate G G, Nikam V S, Kanade K G, Arbuj S, Kale B B, Baeg J O 2010 Mater. Chem. Phys. 124 976
[13]	Lin Y M, Jiang Z Y, Hu X Y, Zhang X D, Fan J, Miao H, Shang Y B 2012 Chin. Phys. B 21 033103
[14]	Long R, English N J 2012 New J. Phys. 14 053007
[15]	Xu J J, Ao Y H, Fu D, Yuan C W 2008 J. Colloid Interf. Sci. 328 447
[16]	Kresse G, Hafner J 1994 J. Phys. Rev. B 47 558
[17]	Kresse G, Furthmller J 1996 J. Phys. Rev. B 54 11169
[18]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[19]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[20]	Yang K, Dai Y, Huang B 2008 Chem. Phys. Lett. 456 71

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Catalog

Vol. 62, Issue 19 - 2013-10-05

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