1301.7195 (Guo Meili et al.)

Electronic and optical properties of C-N-codoped TiO2: A
first-principles GGA+U investigation    [PDF]

Guo Meili, Du Jiulin

Electronic structures and optical properties of C-N-codoped anatase TiO2 have been calculated by using GGA+U method based on the density functional theory. The calculated results indicate that N-doped, C-doped, and C-N-codoped TiO2 produce spin-polarized 2p states in band gap, and the band gaps of the three doped systems decrease greatly compared to the pure TiO2. According to the optical results, the band edges of the three doped systems shift to the long wave region, meanwhile, the visible optical absorption from 450 to 700 nm is observed. Moreover, the visible light response of C-N-codoped TiO2 is better than the pure, C or N single doped TiO2, which indicates that there is a synergistic effect for C-N-codoped TiO2, which offset the deficiencies of C or N-doped TiO2.

View original: http://arxiv.org/abs/1301.7195