The structure, electronic, and optical properties of (Sm,N)-codoped anatase TiO2 photocatalyst : A density functional study

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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  • Yanming Lin
  • Zhenyi Jiang
  • Chaoyuan Zhu
  • Xiaoyun Hu
  • Xiaodong Zhang
  • Haiyan Zhu


Original languageEnglish
Pages (from-to)115-120
Journal / PublicationJournal of Catalysis
Online published17 Oct 2013
Publication statusPublished - Jan 2014


The geometrical, electronic, and optical properties of Sm-doped, N-doped, and (Sm,N)-codoped anatase TiO2 were successfully calculated and simulated using the spin-polarized density functional theory. The researches of geometrical structures show that (Sm,N) codoping leads to lattice distortion, which reduces the recombination of the photogenerated electron-hole pairs. Moreover, the calculated results indicate that the synergistic effects of (Sm,N) codoping can lead to an obvious band gap narrowing and a N 2p state appearing in the forbidden gap, which leads to a significant redshift of the optical absorption edge and enhances the photocatalytic activity of the (Sm,N)-codoped anatase TiO2. © 2013 Elsevier Inc. All rights reserved.

Research Area(s)

  • Codoping, Density functional theory, TiO2, Visible-light photocatalyst

Citation Format(s)