Effects of N Concentration on Electronic Structure and Optical Absorption Properties of N-Doped SrTiO₃ from First Principles

Abstract:

The nitrogen concentration effects on electronic structures and optical properties of N-doped SrTiO3 have been investigated on the basis of density functional theory (DFT) calculations. Through band structure calculation, a direct band gap is predicted in SrTiO3-xNx. Electronic structure analysis shows that the doping N could substantially lower the band gap of SrTiO3 by the presence of an impurity state of N 2p on the upper edge of the valence band. When the doping level rises, the energy gap has little further narrowing compared with that at lower doping levels. The calculations of optical properties indicate a possible optimum N-doping level in SrTiO3 with a high photo response for visible light. These conclusions are in agreement with the recent experimental results.

• Periodical: Materials Science Forum (Volume 749)
• Pages: 561-568
• DOI: https://doi.org/10.4028/www.scientific.net/MSF.749.561
• Online since: March 2013
• Authors: Chao Zhang, Yong Zhong Jia, Yan Jing, Ying Yao, Jun Ma, Jin He Sun
• Keywords: Electronic Structure, First-Principle, Optical Property, SrTiO₃-xNx

References

[1] T. Puangpetch,T. Sreethawong,S. Yoshikawa,S. Chavadej. Synthesis and photocatalytic activity in methyl orange degradation of mesoporous-assembled SrTiO3 nanocrystals prepared by sol–gel method with the aid of structure-directing surfactant. Journal of Molecular Catalysis A: Chemical. 287 (1-2) (2008).

DOI: 10.1016/j.molcata.2008.02.027

[2] J.M. Herrmann. Heterogeneous photocatalysis: fundamentals and applications to the removal of various types of aqueous pollutant. Catalysis Today. 53（1999）115-129.

DOI: 10.1016/s0920-5861(99)00107-8

[3] M. Ashokkumar An overview on semiconductor particulate systems for photoproduction of hydrogen. International Journal of Hydrogen Energ. 23 （1998）427-438.

DOI: 10.1016/s0360-3199(97)00103-1

[4] J.Y. Lee, J. Park, and J.H. Cho Appl. Phys. Lett. 87（2005）011904.

[5] Batzill M, Morales EH, and Diebold U. Phys. Rev. Lett. 96（2006）026103.

[6] J.S. Wang,Y. Shu, M. Komatsu, Q. Zhang, F. Saito, T. Sato. Preparation and characterization of nitrogen doped SrTiO3 photocatalyst. Journal of Photochemistry and Photobiology A: Chemistry. 165 (1-3) (2004)149-156.

DOI: 10.1016/j.jphotochem.2004.02.022

[7] U. Sulaeman, Y. Shu, and T. Sato. Solvothermal Synthesis and Photocatalytic Properties of Nitrogen-doped SrTiO3 Nanoparticles. J Nanomater( 2010).

[8] Y.Y. Mi, S.J. Wang, Y.P. Feng. Effect of nitrogen doping on optical properties and electronic structures of SrTiO3 films. Appl. Phys. Lett. 89 (2006) 231922.

DOI: 10.1063/1.2403181

[9] L.M. Fang. The Study of the First Principles of N-doped SrTiO3. Journal of Guangdong Education Institute. 29(2009)5.

[10] Y.R. Zhu, Y.G. Tang, J.H. Yan, Q. Liu. Preparation and Photocatalytic Hydrogen Generation Activity of N itrogen Doped SrTiO3 under Visible Light Irradiation. Journal of Inorganic Materials . 23(2008)3.

DOI: 10.3724/sp.j.1077.2008.00443

[11] M.D. Segall, et al. First-principles simulation: ideas, illustrations and CASTEP code. J Phys: Condensed Matter . 14(2002) 2717.

DOI: 10.1088/0953-8984/14/11/301

[12] D. Vanderbilt, Phys. ReV. B. 41(1990)7892.

[13] H.J. Monkhorst, J.D. Pack, Phys. ReV. B. 13 (1976)5188.

[14] K.S. Yang, Y. Dai, and B.B. Huang. Study of the Nitrogen Concentration Influence on N-Doped TiO2 Anatase from First-Principles Calculations. J. Phys. Chem. C. 111(2007)12086-12090.

DOI: 10.1021/jp067491f

[15] R. Long, J. Niall. Synergistic Effects on Band Gap-Narrowing in Titania by Codoping from First-Principles Calculations. Chem. Mater. 22 (2010)1616–1623.

DOI: 10.1021/cm903688z

[16] J.S. Wang, Y. Shu, Masakazu Komatsua, T. Sato. Lanthanum and nitrogen co-doped SrTiO3 powders as visible light sensitive photocatalyst. Journal of the European Ceramic Society. 25(2005) 3207–3212.

DOI: 10.1016/j.jeurceramsoc.2004.07.027

[17] W. Wei, Y. Dai, M. Guo, L. Yu, Huang and B. B , Density Functional Characterization of the Electronic Structure and Optical Properties of N-Doped, La-Doped, and N/La-Codoped SrTiO3. J. Phys. Chem. C. 113(33) (2009)15046–15050.

DOI: 10.1021/jp902567j

[18] A. Jia, X. Liang, Z. Su, T. Zhu, S. Liu. Synthesis and the effect of calcination temperature on the physical–chemical properties and photocatalytic activities of Ni, La codoped SrTiO3. J Hazard Mater . 178 (1-3)(2010)233-242.

DOI: 10.1016/j.jhazmat.2010.01.068

[19] T. Ohno, T. Tsubota, Y. Nakamura, K. Sayama, Preparation of S, C cation-codoped SrTiO3 and its photocatalytic activity under visible light. Applied Catalysis A: General 288 (1-2)(2005) 74-79.

DOI: 10.1016/j.apcata.2005.04.035

[20] J. Wang, H. Li, H. Li, S. Yin, T. Sato, Preparation and photocatalytic activity of visible light-active sulfur and nitrogen co-doped SrTiO3. Solid State Sci. 11 (1)(2009)182-188.

DOI: 10.1016/j.solidstatesciences.2008.04.010