Role of complex defects in photocatalytic activities of nitrogen-doped anatase TiO(2).

TitleRole of complex defects in photocatalytic activities of nitrogen-doped anatase TiO(2).
Publication TypeJournal Article
Year of Publication2012
AuthorsUmezawa N, Ye J
JournalPhysical Chemistry Chemical Physics
Volume14
Pagination5924–34
Date Published05/2012
ISSN1463-9084
KeywordsCNSI, CSC, VandeWalle
Abstract

Deep impurity states associated with a substitutional nitrogen at an oxygen site (N(O)) are believed to be the source of the visible-light absorption of nitrogen-doped titanium dioxide (TiO(2)). Our comprehensive study using density functional theory (DFT) plus onsite Coulomb interaction (U) reveals that a titanium atom at an interstitial site (Ti(i)) is highly mobile and strongly binds with N(O). Hybridizations of N p with Ti d states of Ti(i) give rise to a new band at the valence band edge, eliminating the hole-trapping centers originated from the deep N(O) states. The suggested mechanism explains the photocatalytic oxidation reactions as well as the visible-light absorption observed on N-doped anatase TiO(2).

URLhttp://pubs.rsc.org/en/Content/ArticleHTML/2012/CP/C2CP24010F
DOI10.1039/c2cp24010f
Grant: 
CSC