The Theoretical Study on the Bandgap Change in the Nitrogen-Doped Perovskite-Type Titanium Oxide of SrTiO3

The nitrogen-doping in the perovskite-type titanium oxide of SrTiO3 has been performed to obtain the bandgap in the visible light region. In order to investigate the mechanism of the bandgap decrease, the molecular orbital calculations based on hybrid-DFT were performed for the nitrogen-doped cluster models. It was concluded that the pi-type Ti-N-Ti bond is responsible for the bandgap decrease.