Abstract
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 π-type Ti–N–Ti bond is responsible for the bandgap decrease.
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Capizzi M, Frova A (1970) Phys Rev Lett 25:1298
Anpo M (2004) Bull Chem Soc Jpn 77:1427
Sakatani Y, Nonnoshige J, Ando H, Okusako K, Koike H, Takata T, Kondo JN, Hara M, Domen K (2003) Chem Lett 32:1156
Irie H, Watanabe Y, Hashimoto K (2003) J Phys Chem B 107:5483
Yin S, Zhang Q, Sato F, Sato T (2003) Chem Lett 32:358
Umebayashi T, Yamaki T, Tanaka S, Asai K (2003) Chem Lett 32:330
Irie H, Watanabe Y, Hashimoto K (2003) Chem Lett 32:772
Anpo M, Takeuchi M (2003) J Catal 216:505
Wang J, Yin S, Komatsu M, Zhang Q, Saito F, Sato T (2004) Appl Catal B 52:11
Wang J, Yin S, Komatsu M, Zhang Q, Saito F, Sato T (2004) J Photochem Photobiol A 165:149
Wang J, Yin S, Komatsu M, Zhang Q, Saito F, Sato T (2005) J Eur Ceram Soc 25:3207
Ohno T, Tsubota T, Nakamura Y, Sayama K (2005) Appl Catal A 288:74
Wang J, Yin S, Zhang Q, Saito F, Sato T (2004) Solid State Ionics 172:191
Wang D, Ye J, Kako T, Kimura T (2006) J Phys Chem B 110:15824
Konta R, Ishii T, Kako H, Kudo A (2004) J Phys Chem B 108:8992
Onishi T (2008) Int J Quantum Chem 108:2856
Kan D, Terashima T, Kanda R, Masuno A, Tanaka K, Chu S, Kan H, Ishizumi A, Kanemitsu Y, Shimakawa Y, Takano M (2005) Nat Mater 4:816
Kan D, Kanda R, Kanemitsu Y, Shimakawa Y, Takano M, Terashima T, Ishizumi A (2006) Appl Phys Lett 88:191916
Terakura K, Oguchi T, Williams AR, Kübler J (1984) Phys Rev B 30:4734
Becke AD (1993) J Chem Phys 98:1372
Tatewaki H, Huzinaga S (1979) J Chem Phys 71:4339
Hay PJ (1977) J Chem Phys 66:4377
Schmidt MW, Baldridge KK, Boatz JA, Elbert ST, Gordon MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su S, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14:1347
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Onishi, T. The Theoretical Study on the Bandgap Change in the Nitrogen-Doped Perovskite-Type Titanium Oxide of SrTiO3 . Top Catal 53, 566–570 (2010). https://doi.org/10.1007/s11244-010-9488-6
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DOI: https://doi.org/10.1007/s11244-010-9488-6