[20p-H111-1~9] Frontiers of new functional oxides -more oxide, beyond oxide-

[20p-H111-8] Titanium Oxynitride as a Visible-light Photocatalyst

〇(PC)Yuta Aoki¹, Susumu Saito¹ (1.Tokyo Inst. Tech.)

Keywords:photocatalyst,solar cell,first-principles calculation

We theoretically propose titanium oxynitride Ti₂N₂O as a new visible-light photocatalyst based on the crystal geometry of corundum Ti₂O₃. The electronic-structure analysis reveals that the band-gap value of titanium oxynitride is smaller than that of anatase TiO₂ by 1.0 eV. Also, the energetic analysis shows that the energy per N atom required to form Ti₂N₂O from Ti₂O₃ is smaller than the impurity defect formation energy of N-doped TiO₂.