First-principles calculation of matal and nonmetal codoped anantase TiO2

We present a first-principles calculation study of matal and nonmetal codoped anatase TiO2. We mainly investigate C/TM and N/TM (carbon and metal codoped, nitrogen and metal codoped) codoped TiO2, are calculate their bound energies, energy band structures and densities of states. We find that impurities of metal and the nonmetal have an aggregate tendenty by calculating the bound energy of codoping structure. Positive bound energy show that the doping atom and the peripheral atom will combine into a bond, the boding-effect-produced system energy is higher than the geometric-distortion-effect produced stress energy. We analyze the energy band structure and bonding of NN and C/Cr-codoped TiO2, and further find if we want to extend TiO2 light absorb edge and improve TiO2 photocatalysis properties by metal and nonmetal codoped TiO2., we should make codoping by the codoped joint method, namely, on the bottom of the conduction band and on the top of valence band can arise impurity energy levels contributed by metal 3d and nonmetal 2p orbits respectively