Electronic and optical performances of (Cu, N) codoped TiO2/g-C3N4 heterostructure photocatalyst : A spin-polarized DFT + U study

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

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  • Yali Zhao
  • Yanming Lin
  • Guanshi Wang
  • Zhenyi Jiang
  • Chaoyuan Zhu


Original languageEnglish
Pages (from-to)306-316
Journal / PublicationSolar Energy
Online published20 Jan 2018
Publication statusPublished - 1 Mar 2018


The geometrical, electronic and optical properties of Cu or/and N (co)doped TiO2/g-C3N4 heterostructure systems have been investigated systematically on the basis of spin-polarized density functional theory calculations. Our calculated results indicate that the band gap of TiO2/g-C3N4 heterostructure has an obvious narrowing compared with pure TiO2 (1 0 1) surface, and (Cu, N) codoping can induce some impurity states of N 2p and hybridized states of Cu 3d and N 2p appearing in the forbidden gap of TiO2/g-C3N4 heterostructure, which lead to a decrease of the photon excitation energy and an obvious redshift of the optical absorption edge. Moreover, the charge density difference calculations of Cu or/and N (co)doped TiO2/g-C3N4 heterostructure systems show that the excited electrons and holes will eventually accumulate in (co)doping TiO2 (1 0 1) surface and g-C3N4 monolayer, respectively, which can effectively reduce the recombination of the photogenerated electron-hole pairs by the interfacial coupling of between TiO2 (1 0 1) surface and g-C3N4 monolayer. This work not only investigates systematically the electronic and optical properties of Cu or/and N (co)doped TiO2/g-C3N4 heterostructure, but also suggests that (Cu, N) codoped TiO2/g-C3N4 heterostructure is a preferable visible-light photocatalyst.

Research Area(s)

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

Citation Format(s)