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International Journal of Photoenergy
Volume 2014, Article ID 168276, 6 pages
Research Article

Theoretical Study on Electronic Structure and Optical Performance of Nickel and Nitrogen Codoped Rutile Titanium Dioxide

1Institute of Power Source & Ecomaterials Science, Hebei University of Technology, Tianjin 300130, China
2Key Laboratory for Palygorskite Science and Applied Technology of Jiangsu Province, Huaiyin Institute of Technology, Huaian 223003, China
3Key Laboratory of Special Functional Materials for Ecological Environment and Information, Hebei University of Technology, Ministry of Education, Tianjin 300130, China
4Qian’an College, Hebei United University, Hebei 064400, China

Received 11 April 2014; Revised 7 May 2014; Accepted 7 May 2014; Published 24 July 2014

Academic Editor: Jiaguo Yu

Copyright © 2014 Fei Wang et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The nickel doped, nitrogen doped and nickel + nitrogen codoped rutile titanium dioxide have been investigated by ab initio calculations based on density functional theory. The electronic structure and optical performance of different ions doping models are researched through the obtained results, which reflects that the band gap of nickel and nitrogen codoped system declines apparently; the decrease of electron-hole pairs separation and charge carriers recombination rate becomes more desirable. Moreover, the optical absorption curves of nitrogen and nickel codoped rutile titanium dioxide demonstrate the higher photoresponse for visible-light than that of nickel or nitrogen single doped. The above results could provide theoretical basis for further developing of titanium dioxide photocatalyst and related experimental studies.