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

doi:10.1088/1674-1056/21/3/033103

中国物理B ›› 2012, Vol. 21 ›› Issue (3): 33103-033103.doi: 10.1088/1674-1056/21/3/033103

林彦明¹,姜振益¹,胡晓云²,张小东¹,樊君³,苗慧²,商毅博²

收稿日期:2011-06-11 修回日期:2011-09-14 出版日期:2012-02-15 发布日期:2012-02-15
通讯作者: 姜振益,jiangzy@nwu.edu.cn; 胡晓云,hxy3275@nwu.edu.cn E-mail:jiangzy@nwu.edu.cn; hxy3275@nwu.edu.cn

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

Lin Yan-Ming(林彦明)^a), Jiang Zhen-Yi(姜振益)^a)†, Hu Xiao-Yun(胡晓云)^b), Zhang Xiao-Dong(张小东)^a), Fan Jun(樊君)^c), Miao Hui(苗慧)^b), and Shang Yi-Bo(商毅博)^b)

a. Institute of Modern Physics, Northwest University, Xi'an 710069, China;
b. Department of Physics, Northwest University, Xi'an 710069, China;
c. School of Chemical Engineering, Northwest University, Xi'an 710069, China

Received:2011-06-11 Revised:2011-09-14 Online:2012-02-15 Published:2012-02-15
Contact: Jiang Zhen-Yi,jiangzy@nwu.edu.cn; Hu Xiao-Yun,hxy3275@nwu.edu.cn E-mail:jiangzy@nwu.edu.cn; hxy3275@nwu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 10647008, 50971099, and 21176199), the Research Fund for the Doctoral Program of Higher Education, China (Grant Nos. 20096101110017 and 20096101110013), the Key Project of the Natural Science Foundation of Shaanxi Province, China (Grant Nos. 2010JZ002 and 2011JM1001), and the Graduate Innovation Fund of Northwest University, China (Grant No. 10YZZ38).

摘要/Abstract

Abstract: First-principles plane-wave pseudopotential calculations are performed to study the geometrical structures, formation energies, and electronic and optical properties of Y-doped, N-doped, and (Y, N)-codoped TiO₂. The calculated results show that Y and N codoping leads to lattice distortion, easier separation of photogenerated electron-hole pairs and band gap narrowing. The optical absorption spectra indicate that an obvious red-shift occurs upon Y and N codoping, which enhances visible-light photocatalytic activity.

Key words: TiO₂, codoping, visible-light photocatalyst, first-principles calculation

中图分类号:

31.15.E-

68.55.ag (Semiconductors) 71.20.-b (Electron density of states and band structure of crystalline solids)

林彦明, 姜振益, 胡晓云, 张小东, 樊君, 苗慧, 商毅博. [J]. 中国物理B, 2012, 21(3): 33103-033103.

Lin Yan-Ming(林彦明), Jiang Zhen-Yi(姜振益), Hu Xiao-Yun(胡晓云), Zhang Xiao-Dong(张小东), Fan Jun(樊君), Miao Hui(苗慧), and Shang Yi-Bo(商毅博) . First-principles study of the electronic and optical properties of the (Y, N)-codoped anatase TiO₂ photocatalyst[J]. Chin. Phys. B, 2012, 21(3): 33103-033103.

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

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