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

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.

Keywords: TiO₂ codoping visible-light photocatalyst first-principles calculation

Received: 11 June 2011
Revised: 14 September 2011
Accepted manuscript online:

PACS:	31.15.E-
	68.55.ag	(Semiconductors)
	71.20.-b	(Electron density of states and band structure of crystalline solids)

Fund: 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).

Corresponding Authors: Jiang Zhen-Yi,jiangzy@nwu.edu.cn; Hu Xiao-Yun,hxy3275@nwu.edu.cn
E-mail: jiangzy@nwu.edu.cn; hxy3275@nwu.edu.cn

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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 2012 Chin. Phys. B 21 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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First-principles study of the electronic and optical properties of the (Y, N)-codoped anatase TiO₂ photocatalyst