Journal of Electronic Materials

, Volume 37, Issue 5, pp 743–748 | Cite as

First-Principles Studies of Metal (111)/ZnO{0001} Interfaces

Open Access


The atomic and electronic structures for various metal (111)/ZnO{111} interfaces were studied by first-principles calculations based on density functional theory. The Schottky barrier heights (SBHs) were evaluated for Al, Ag, and Au/ZnO interfaces. SBHs at metal/ZnO polar interfaces were found to be very sensitive to the specific interface chemical bonding. Interface metal-zinc bonding tends to give Ohmic contacts, while the contribution of metal-oxygen bonds depends on the specific metal: simple metals gives Ohmic contacts whereas noble metals gives Schottky-like behavior. We discussed the implications of these results for controlling the formation of metal/ZnO contacts.


ZnO first principles metal/ZnO interface Schottky barrier height 



The authors gratefully acknowledge Dr. Yuanping Feng at the National University of Singapore for the computation resources. We acknowledge Office of Naval Research Grant N00014-03-1-0001 (Colin Wood) for support of oxide electronic materials studies.


  1. 1.
    S.J. Pearton, D.P. Norton, K. Ip, Y.W. Heo, T. Steiner, Prog. Mater. Sci. 50, 312 (2005)CrossRefGoogle Scholar
  2. 2.
    B.J. Coppa, R.F. Davis, R.J. Nemanich, Appl. Phys. Lett. 82, 400 (2003)CrossRefGoogle Scholar
  3. 3.
    H.L. Mosbacker, Y.M. Strzhemechny, B.D. White, P.E. Smith, D.C. Look, D.C. Reynolds, C.W. Litton, L.J. Brillson, Appl. Phys. Lett. 87, 012102 (2005)CrossRefGoogle Scholar
  4. 4.
    M.W. Allen, M.M. Alkaisi, S.M. Durbin, Appl. Phys. Lett. 89, 103520 (2006)CrossRefGoogle Scholar
  5. 5.
    K. Ip, G.T. Thaler, H. Yang, S.Y. Han, Y. Li, D.P. Norton, S.J. Pearton, S. Jang, F. Ren, J. Cryst. Growth 287, 149 (2006)CrossRefGoogle Scholar
  6. 6.
    L.J. Brillson, H.L. Mosbacker, M.J. Hetzer, Y. Strzhemechny, G.H. Jessen, D.C. Look, G. Cantwell, J. Zhang, J.J. Song, Appl. Phys. Lett. 90, 102116 (2007)CrossRefGoogle Scholar
  7. 7.
    S.B. Zhang, S.-H. Wei, A. Zunger, Phys. Rev. B 63, 075205 (2001)CrossRefGoogle Scholar
  8. 8.
    C.F. Brucker, L.J. Brillson, Appl. Phys. Lett. 39, 67 (1981)CrossRefGoogle Scholar
  9. 9.
    L.J. Brillson, C.F. Brucker, A.D. Katnani, N.G. Stoffel, G. Margaritondo, Appl. Phys. Lett. 38, 784 (1981)CrossRefGoogle Scholar
  10. 10.
    L.J. Brillson, Surf. Sci. Rep. 2, 123 (1982)CrossRefGoogle Scholar
  11. 11.
    R.T. Tung, Phys. Rev. B 64, 205310 (2001)CrossRefGoogle Scholar
  12. 12.
    D.A. Ricci, T. Miller, T.-C. Chiang, Phys. Rev. Lett. 93, 136801 (2004)CrossRefGoogle Scholar
  13. 13.
    Y.F. Dong, Y.Y. Mi, Y.P. Feng, A.C.H. Huan, S.J. Wang, Appl. Phys. Lett. 89, 122115 (2006)CrossRefGoogle Scholar
  14. 14.
    A.A. Demkov, Phys. Rev. B 74, 085310 (2006)CrossRefGoogle Scholar
  15. 15.
    B. Meyer, D. Marx, Phys. Rev. B 69, 235420 (2004)CrossRefGoogle Scholar
  16. 16.
    A. Zaoui, Phys. Rev. B 69, 115403 (2004)CrossRefGoogle Scholar
  17. 17.
    Z. Lin, P.D. Bristowe, Phys. Rev. B 75, 205423 (2007)CrossRefGoogle Scholar
  18. 18.
    G. Kresse and J. Hafner, Phys. Rev. B 47, R558 (1993); G.␣Kresse and J. Hafner, Phys. Rev. B 48, 13115 (1993)Google Scholar
  19. 19.
    P.E. Blöchl, Phys. Rev. B 50, 17953 (1994); G. Kresse and J.␣Joubert, Phys. Rev. B 59, 1758 (1999)Google Scholar
  20. 20.
    S.L. Dudarev, G.A. Botton, S.Y. Savrasov, C.J. Humphreys, A.P. Sutton, Phys. Rev. B 57, 1505 (1998)CrossRefGoogle Scholar
  21. 21.
    A. Janotti, D. Segev, C.G. Van de Walle, Phys. Rev. B 74, 045202 (2006)CrossRefGoogle Scholar
  22. 22.
    P. Erhart, K. Albe, A. Klein, Phys. Rev. B 73, 205203 (2006)CrossRefGoogle Scholar
  23. 23.
    H.B. Michaelson, J. Appl. Phys. 48, 4729 (1977)CrossRefGoogle Scholar
  24. 24.
    C.G. Van de Walle, R.M. Martin, Phys. Rev. B 34, 5621 (1986)CrossRefGoogle Scholar
  25. 25.
    M. Peressi, N. Binggeli, A. Baldereschi, J. Phys. D 31, 1273 (1998)CrossRefGoogle Scholar
  26. 26.
    S.H. Wei, A. Zunger, Phys. Rev. Lett. 59, 144 (1987)CrossRefGoogle Scholar
  27. 27.
    S. Picozzi, G. Profeta, A. Continenza, S. Massidda, A.J. Freeman, Phys. Rev. B 65, 165316 (2002)CrossRefGoogle Scholar
  28. 28.
    E.A. Brandes (ed.), Smithells Metals Reference Book (Buttersworth, London, 1983), pp. 11–94Google Scholar
  29. 29.
    S. Tanaka, M. Kohyama, Appl. Surf. Sci. 216, 417 (2003)CrossRefGoogle Scholar
  30. 30.
    L.R. Fonseca, A.A. Knizhnik, Phys. Rev. B 74, 195304 (2006)CrossRefGoogle Scholar
  31. 31.
    H. Endo, M. Sugibuchi, K. Takahashi, S. Goto, S. Sugimura, K. Hane, Y. Kashiwaba, Appl. Phys. Lett. 90, 121906 (2007)CrossRefGoogle Scholar
  32. 32.
    M.W. Allen, P. Miller, R.J. Reeves, S.M. Durbin, Appl. Phys. Lett. 90, 062104 (2007)CrossRefGoogle Scholar

Copyright information

© TMS 2007

Authors and Affiliations

  1. 1.Department of Electrical and Computer EngineeringThe Ohio State UniversityColumbusUSA

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