The properties of carbon- and nitrogen-doped anatase TiO2 depended strongly on the atomic-scale details of dopant incorporation and dynamics. Here ab initio calculations were used to identify stable structures of C dopants in TiO2 that differed from previous theoretical predictions. Also described was the evolution of dopants and point defects in terms of diffusion barriers and defect complex formation. In particular, processes were studied that permitted dopants and oxygen native defects to migrate and initiate dopant transformations. The results revealed a range of growth and annealing conditions that could create, shift, or annihilate levels in the TiO2 band gap, altering significantly its catalytic activity.

Stability and Dynamics of Carbon and Nitrogen Dopants in Anatase TiO2: a Density Functional Theory Study. Tsetseris, L.: Physical Review B, 2010, 81[16], 165205