First-principles calculation of N : H codoping effect on energy gap narrowing of TiO2
Physics and Astronomy
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
Mi, L., Xu, P., Shen, H., Wang, P.-N., & Shen, W. (2007). First-principles calculation of N : H codoping effect on energy gap narrowing of TiO2. Applied Physics Letters, 90(17), 171909. doi:10.1063/1.2731707