Ting-wei Chen, Ya-nan Hao, Yu-chen Ma. Quasiparticle Band Structures of Defects in Anatase TiO2 Bulk[J]. Chinese Journal of Chemical Physics , 2017, 30(6): 771-775. doi: 10.1063/1674-0068/30/cjcp1711217
Citation: Ting-wei Chen, Ya-nan Hao, Yu-chen Ma. Quasiparticle Band Structures of Defects in Anatase TiO2 Bulk[J]. Chinese Journal of Chemical Physics , 2017, 30(6): 771-775. doi: 10.1063/1674-0068/30/cjcp1711217

Quasiparticle Band Structures of Defects in Anatase TiO2 Bulk

doi: 10.1063/1674-0068/30/cjcp1711217
  • Received Date: 2017-11-15
  • Rev Recd Date: 2017-12-15
  • Quasiparticle band structures of the defective anatase TiO2 bulk with O vacancy, Ti interstitial and H interstitial are investigated by the GW method within many-body Green's function theory. The computed direct band gap of the perfect anatase bulk is 4.3 eV, far larger than the experimental optical absorption edge (3.2 eV). We found that this can be ascribed to the inherent defects in anatase which drag the conduction band (CB) edge down. The occupied band-gap states induced by these defects locate close to the CB edge, excluding the possible contribution of these bulk defects to the deep band-gap state below CB as observed in experiments.

     

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  • [1]
    M. Grätzel, Nature 414, 338(2001).
    [2]
    L. Kavan, M. Grätzel, S. E. Gilbert, C. Klemenz, and H. J. Scheel, J. Am. Chem. Soc. 118, 6716(1996).
    [3]
    H. Tang, K. Prasad, R. Sanjinès, P. E. Schmid, and F. Lévy, J. Appl. Phys. 75, 2042(1994).
    [4]
    U. Diebold, Surf. Sci. Rep. 48, 53(2003).
    [5]
    M. Landmann, E. Rauls, and W. G. Schmidt, J. Phys.:Condens. Matter 24, 195503(2012).
    [6]
    L. Chiodo, J. M. García-Lastra, A. Iacomino, S. Ossicini, J. Zhao, H. Petek, and A. Rubio, Phys. Rev. B 82, 045207(2010).
    [7]
    W. Kang and M. S. Hybertsen, Phys. Rev. B 82, 085203(2010).
    [8]
    H. Sun, D. J. Mowbray, A. Migani, J. Zhao, H. Petek, and A. Rubio, ACS Catalysis 5, 4242(2015).
    [9]
    Y. Wang, H. Sun, S. Tan, H. Feng, Z. Cheng, J. Zhao, A. Zhao, B. Wang, Y. Luo, J. Yang, and J. G. Hou, Nat. Commun. 4, 3214(2013).
    [10]
    C. Lee, W. Yang, and R. Parr, Phys. Rev. B 37, 785(1988).
    [11]
    A. Becke, J. Chem. Phys. 98, 5648(1993).
    [12]
    J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207(2003).
    [13]
    G. Mattioli, F. Filippone, P. Alippi, and A. A. Bonapasta, Phys. Rev. B 78, 241201(2008).
    [14]
    M. Setvin, C. Franchini, X. Hao, M. Schmid, A. Janotti, M. Kaltak, C. G. Van De Walle, G. Kresse, and U. Diebold, Phys. Rev. Lett. 113, 086402(2014).
    [15]
    E. Finazzi, C. Di Valentin, G. Pacchioni, and A. Selloni, J. Chem. Phys. 129, 154113(2008).
    [16]
    P. Déak, B. Aradi, and T. Frauenheim, Phys. Rev. B 86, 195206(2012).
    [17]
    S. S. Ataei, M. R. Mohammadizadeh, and N. Seriani, Phys. Rev. B 95, 155205(2017).
    [18]
    A. Malashevich, M. Jain, and S. G. Louie, Phys. Rev. B 89, 075205(2014).
    [19]
    M. Zhang, S. Ono, and K. Ohno, Phys. Rev. B 92, 035205(2015).
    [20]
    F. De Angelis, C. Di Valentin, S. Fantacci, A. Vittadini, and A. Selloni, Chem. Rev. 114, 9708(2014).
    [21]
    M. Horn, C. F. Schwerdtfeger, and E. P. Meagher, Z. Kristallogr. 136, 273(1972).
    [22]
    G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169(1996).
    [23]
    G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15(1996).
    [24]
    D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. 45, 566(1980).
    [25]
    M. Rohlfing, P. Krüger, and J. Pollmann, Phys. Rev. B 52, 1905(1995).
    [26]
    M. Rohlfing, P. Krüger, and J. Pollmann, Phys. Rev. B 48, 17791(1993).
    [27]
    J. J. M. Vequizo, H. Matsunaga, T. Ishiku, S. Kamimura, T. Ohno, and A. Yamakata, ACS Catalysis 7, 2644(2017).
    [28]
    C. Di Valentin, G. Pacchioni, and A. Selloni, Phys. Rev. Lett. 97, 166803(2006).
    [29]
    D. A. Panayotov and J. T. Yates, Chem. Phys. Lett. 399, 300(2004).
    [30]
    C. Spreafico and J. VandeVondele, Phys. Chem. Chem. Phys. 16, 26144(2014).
    [31]
    T. Yamamoto and T. Ohno, Phys. Chem. Chem. Phys. 14, 589(2012).
    [32]
    L. Yan, J. E. Elenewski, W. Jiang, and H. Chen, Phys. Chem. Chem. Phys. 17, 29949(2015).
    [33]
    A. Janotti, C. Franchini, J. B. Varley, G. Kresse, and C. G. Van de Walle, Phys. Status Solidi RRL 7, 199(2013).
    [34]
    P. M. Kowalski, M. F. Camellone, N. N. Nair, B. Meyer, and D. Marx, Phys. Rev. Lett. 105, 146405(2010).
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