Band gap narrowing of TiO2 by compensated codoping for enhanced photocatalytic activity

In this study, we have performed first-principles screened exchanged hybrid density function theory with the HSE06 function calculations of the C-Mo, C-W, N-Nb and N-Ta codoped anatase TiO₂ systems to investigate the effect of codoping on the electronic structure of TiO₂. The calculated results demonstrate that (W(s)+C(s)) codoped TiO₂ narrows the band gap significantly, and have little influence on the position of conduction band edges, therefore, enhances the efficiency of the photocatalytic hydrogen generation from water and the photodegradation of organic pollutants. Moreover, the proper oxygen pressure and temperature are two key factors during synthesis which should be carefully under control so that the desired (W(s)+C(s)) codoped TiO₂ can be obtained.