Title | Role of complex defects in photocatalytic activities of nitrogen-doped anatase TiO(2). |
Publication Type | Journal Article |
Year of Publication | 2012 |
Authors | Umezawa N, Ye J |
Journal | Physical Chemistry Chemical Physics |
Volume | 14 |
Pagination | 5924–34 |
Date Published | 05/2012 |
ISSN | 1463-9084 |
Keywords | CNSI, 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). |
URL | http://pubs.rsc.org/en/Content/ArticleHTML/2012/CP/C2CP24010F |
DOI | 10.1039/c2cp24010f |
Grant:
CSC