Nature of Nitrogen-Doped Anatase TiO2 and the Origin of Its Visible-Light Activity

Hungru Chen, James A. Dawson

Research output: Contribution to journalArticlepeer-review

27 Citations (Scopus)


Nitrogen doped anatase TiO2 is studied using hybrid density functional theory (DFT) calculations. It is shown that under typical experimental conditions nitrogen prefers to substitute at a Ti-site and bond to two or three neighboring oxygen ions, forming nitrite or nitrate molecules. This leaves one Ti-vacancy and under-coordinated oxygen ions that produce a large electron density of states at the valence band edge, with localized characters slightly extending into the pristine TiO2 band gap, due to an altered local electrostatic potential and orbital interactions. We suggest that this large electronic density of states at the valence band edge is responsible for the enhanced subgap tail absorption observed in N-doped anatase TiO2 and hence the visible-light photocatalytic activity.
Original languageEnglish
Pages (from-to)15890-15895
Number of pages6
JournalJournal of Physical Chemistry C
Issue number28
Early online date6 Jul 2015
Publication statusPublished - 16 Jul 2015

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