Hybrid density functional studies of C-anion-doped anatase TiO2

- We systematically study the C-anion-doped anatase TiO2 at different doping concentrations and positions.
- We calculate the electronic structures using Heyd-Scuseria-Ernzerhof hybrid functional.
- The sample has the lowest formation energy when the CTi bonding is along certain direction.
- Some results agree so well with the experiments that they can explain the different optical absorption threshold of C-anion-doped anatase TiO2.
- The electronic structures relate to the doping position, but not doping concentration.