Density function theory on the electronic structure property of anatase TiO2 doped by N or C with different percents

Abstract

Formation energy, crystal structure and electronic structure of C, N doped anatase TiO2 are calculated based on the density functional theory of plane-wave ultrasoft pseudopotential. Results indicate that, due to doping of the C or N atoms in anatase TiO2, the lattice distorts obviously. The substitution of C tends to Ti site while N tends to O site. All the substitutions lead to the red shift of the optical absorption and increasing coefficient of light absorption. When N concentrations are 2.08% and 3.13% in N-doped TiO2, the highest photocatalytic activity is obtained, while it is 2.08% for C-doped one.