doi:10.1063/1.2731707">
 

Title

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

Document Type

Article

Publication Date

2007

Department/School

Physics and Astronomy

Abstract

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. (c) 2007 American Institute of Physics.

Link to Published Version

doi:10.1063/1.2731707