Abstract
In this paper, we present a detailed study of the structure, defect formation energy, and electronic and magnetic properties of nonmetal-doped TiO2 by using the first-principles projector augmented wave (PAW) potential within the generalized gradient approximation (GGA). The formation energy reduces with increasing electronegativity of the dopant. After doping with nonmetal elements, some band gaps of the doped-TiO2 become narrow, and others become wide, in which impurity states appear in the band gap. The relative positions of the impurity states are much different, mainly caused by the different electronegativities of the nonmetal elements F, O, B, C and N. When H is added to achieve a charge balance, the impurity states approach the valence band maximum, because the electronegativity difference among the nonmetal elements is decreased. Therefore, nonmetal and H codoping is an effective way to improve the visible-light catalytic activity of anatase TiO2. In addition, N-doping and C-doping can cause spin polarization of the TiO2 electronic structure and form 1.0 μ B and 2.0 μ B magnetic moment, respectively.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
S. Liu, J. Yu and M. Jaroniec, J. Am. Chem. Soc. 132, 11914 (2010).
H. Tang, F. Lévy, H. Berger and P. E. Schmid, Phys. Rev. B. 52, 7771 (1995).
F. Arntz and Y. Yacoby, Phys. Rev. Lett. 17, 857 (1966).
A. Fujishima and K. Honda, Nature. 238, 37 (1972).
M. V. Dozzi, C. D’Andrea, B. Ohtani, G. Valentini and E. Selli, J. Phys. Chem. C. 117, 25586 (2013).
D. Zhao, X. Huang, B. Tian, S. Zhou, Y. Li and Z. Du, Appl. Phys. Lett. 98, 162107 (2011).
J.-Y. Lee, J. Park and J.-H. Cho, Appl. Phys. Lett. 87, 011904 (2005).
C. L. Muhich, J. Y. Westcott, T. Fuerst, A. W. Weimer and C. B. Musgrave, J. Phys. Chem. C. 118, 27415 (2014).
S. Livraghi, M. C. Paganini, E. Giamello, A. Selloni, C. D. Valentin and G. Pacchioni, J. Am. Chem. Soc. 128, 15666 (2006).
R. Asahi, Y. Taga, W. Mannstadt and A. J. Freeman, Phys. Rev. B. 91, 7459 (1999).
X. Yang, C. Cao, L. Erickson, K. Hohn, R. Maghirang and K. Klabunde, J. Catal. 260, 128 (2008).
J. Yu, P. Zhou, and Q. Li, Physical chemistry chemical physics: PCCP. 15, 12040 (2013).
X. Chen and C. Burda, J. Am. Chem. Soc. 130, 5018 (2008).
K. Yang, Y. Dai, B. Huang and M.-H. Whangbo, J. Phys. Chem. C. 113, 2624 (2009).
K. Yang, Y. Dai and B. Huang, J. Phys. Chem. C. 114, 19830 (2010).
N. Feng, A. Zheng, Q. Wang, P. Ren, X. Gao, S.-B. Liu, Z. Shen, T. Chen and F. Deng, J. Phys. Chem. C. 115, 2709 (2011).
J. Lu, H. Jin, Y. Dai, K. Yang and B. Huang, International Journal of Photoenergy. 2012, 1 (2012).
W. Zhu et al., Phys Rev Lett. 103, 226401 (2009).
Y. Gai, J. Li, S.-S. Li, J.-B. Xia and S.-H. Wei, Phys Rev Lett. 102, 036402 (2009).
W.-J. Yin, H. Tang, S.-H. Wei, M. M. Al-Jassim, J. Turner and Y. Yan, Phys. Rev. B. 82, 045106 (2010).
J. Zhang, C. Pan, P. Fang, J. Wei and R. Xiong, ACS applied materials & interfaces. 2, 1173 (2010).
W.-J. Yin, S.-H. Wei, M. M. Al-Jassim and Y. Yan, Phys. Rev. Lett. 106, 066801 (2011).
G. Zhang, X. Ding, Y. Hu, B. Huang, X. Zhang, X. Qin, J. Zhou and J. Xie, J. Phys. Chem. C. 112, 17994 (2008).
J. G. Tao, L. X. Guan, J. S. Pan, C. H. A. Huan, L. Wang, J. L. Kuo, Z. Zhang, J. W. Chai and S. J. Wang, Appl. Phys. Lett. 95, 062505 (2009).
K. Yang, Y. Dai, B. Huang and M.-H. Whangbo, Appl. Phys. Lett. 93, 132507 (2008).
MedeA, Materials Design, Inc. (Santa Fe, New Mexico, USA, 2013).
P. E. Blöchl, Phys. Rev. B. 50, 17953 (1994).
J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
G. Kresse and J. Hafner, Phys. Rev. B. 47, 558 (1993).
G. Kresse and J. Furthmuller, Phys. Rev. B. 54, 11169 (1996).
K. Yang, Y. Dai, B. Huang and S. Han, J. Phys. Chem. B. 110, 24011 (2006).
T. Lindgren, J. M. Mwabora, E. Avendano, J. Jonsson, A. Hoel, C.-G. Granqvist and S.-E. Lindquist, J. Phys. Chem. B. 107, 5709 (2003).
T. Ohno, M. Akiyoshi, T. Umebayashi, K. Asai, T. Mitsui and M. Matsumura, Applied Catalysis A: General. 265, 115 (2004).
M. Li, J. Zhang, D. Guo, and Y. Zhang, Chem. Phys. Lett. 539-540, 175 (2012).
D. Huang, S. Liao, S. Quan, L. Liu, Z. He, J. Wan and W. Zhou, J. Mater. Sci. 42, 8193 (2007).
J. K. Burdett, T. Hughbanks, G. J. Miller, J. James W. Richardson and J. V. Smith, J Am Chem Soc. 109, 3639 (1986).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Wang, Y., Ma, J., Zhou, JP. et al. First-principles study of the electronic structure of nonmetal-doped anatase TiO2 . Journal of the Korean Physical Society 68, 409–414 (2016). https://doi.org/10.3938/jkps.68.409
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.3938/jkps.68.409