A first-principles calculation on the electronic properties of Si/N-codoped TiO2

The doping atom location has effect on the electronic structures of Si/N-codoped TiO2. ▶ Replacing O atom with N atom and replacing the adjacent Ti atom with Si atom, TiO2 has the smallest defect formation energy and band gap. ▶ In Si/N-codoped TiO2, the hybridization between impurity states and O-2p states could enhance the lifetime of photo-generated holes and change some unoccupied N-2p states to occupied states.