First-principles calculation of N:H codoping effect on energy gap narrowing of TiO2

The energy band structures and density of states for N-doped and N:H-doped anatase TiO2 are calculated based on the first-principles density-functional theory. For N-doped TiO2, there appear two isolated states above the top of the valence band and the band gap narrowing is very small. With the same...

Full description

Saved in:
Bibliographic Details
Published in:Applied physics letters 2007-04, Vol.90 (17)
Main Authors: Mi, Lan, Xu, Peng, Shen, Hong, Wang, Pei-Nan, Shen, Weidian
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The energy band structures and density of states for N-doped and N:H-doped anatase TiO2 are calculated based on the first-principles density-functional theory. For N-doped TiO2, there appear two isolated states above the top of the valence band and the band gap narrowing is very small. With the same nitrogen dopant concentration, N:H doping yields a significant band gap narrowing. The calculated results support our experimental data that N:H-doped TiO2 exhibited higher visible-light photocatalytic efficiency than the N-doped one.
ISSN:0003-6951
1077-3118
DOI:10.1063/1.2731707