Hostname: page-component-54dcc4c588-tfzs5 Total loading time: 0 Render date: 2025-10-04T15:53:34.465Z Has data issue: false hasContentIssue false
  • English
  • Français

Structural and Electronic Properties of Oxygen Vacancies in Monoclinic HfO2

Published online by Cambridge University Press:  01 February 2011

Peter Broqvist  and
Alfredo Pasquarello
Peter Broqvist
Affiliation:
peter.broqvist@epfl.ch, EPFL, SB-ITP-CSEA, EPFL SB ITP-CSEA, PPH 335 (Batiment PPH), Station 13, CH-1015 Lausanne, Lausanne, N/A, Switzerland, +41216935326, +412169
Alfredo Pasquarello
Affiliation:
alfredo.pasquarello@epfl.ch, Ecole Polytechnique Fédérale de Lausanne (EPFL), Institute of Theoretical Physics (ITP), Lausanne, CH-1015, Switzerland
Get access

Abstract

We study structural and electronic properties of the oxygen vacancy in monoclinic HfO2 for five different charge states. We use a hybrid density functional to accurately reproduce the experimental band gap. To compare with measured defect levels, we determine total-energy differences appropriate to the considered experiments. Our results show that the oxygen vacancy can consistently account for the defect levels observed in optical absorption, direct electron injection, and trap-assisted conduction experiments.

Keywords

oxidedefectselectronic structure

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

References

1. Robertson, J., Eur. Phys. J. Appl. Phys. 28, 265 (2004).Google Scholar
2. Kerber, A., Cartier, E., Pantisano, L., Degraeve, R., Kauerauf, T., Kim, Y., Hou, A., Groesenken, G., Maes, H. E., and Schwalke, U., IEEE Elect. Dev. Lett. 24, 87 (2003).Google Scholar
3. Zafar, S., Kumar, A., Gusev, E., and Cartier, E., IEEE Trans. Dev. Mat. Rel. 5, 45 (2005).Google Scholar
4. Takeuchi, H., Ha, D., and King, T.-J, J. Vac. Sci. Technol. A 22, 1337 (2004).Google Scholar
5. Mitard, J., Leraux, C., Reimbold, G., Garros, X., Martin, F., and Ghibaudo, G., in Defects in High-k Gate Dielectric Stacks, edited by Gusev, E. (Springer, Dordrecht, 2006), Vol. 220, p. 73.Google Scholar
6. Bersuker, G., Lee, B. H., Huff, H. R., Gavartin, J., and Schluger, A., in Defects in High-k Gate Dielectric Stacks, edited by Gusev, E. (Springer, Dordrecht, 2006), Vol. 220, p. 227.Google Scholar
7. Ribes, G., Mitard, J., Denais, M., Bruyere, S., Monsieur, F., Parthasarathy, C., Vincent, E., and Ghibaudo, G., IEEE Trans. Dev. Mat. Rel. 5, 5 (2005).Google Scholar
8. Ribes, G., Bruyere, S., Roy, D., Parthasarthy, C., Müller, M., Denais, M., Huard, V., Skotnicki, T., and Ghibaudo, G., IEEE Trans. Dev. Mat. Rel. 6, 132 (2006).Google Scholar
9. Foster, A. S., Gejo, F. Lopez, Schluger, A., and Nieminen, R. M., Phys. Rev. B 65, 174117 (2002).Google Scholar
10. Shen, C., Li, M. F., Wang, X. P., Yu, H. Y., Feng, Y. P., Lim, A. T. L., Yeo, Y. C., Chan, D. S. H., and Kwong, D. L., IEEE Electron. Dev. Meeting IEDM Tech. Digest, 733 (2004).Google Scholar
11. Feng, Y. P., Lim, A. T. L., and Li, M. F., Appl. Phys. Lett. 87, 062105 (2005).Google Scholar
12. Umezava, N., Shiraishi, K., Ohno, T., Boero, M., Watanabe, H., Chikyow, T., Torii, K., Yamabe, K., Yamada, K., and Nara, Y., Physica B-Cond. Mat. 376, 392 (2006).Google Scholar
13. Xiong, K., Robertson, J., Gibson, M. C., and Clark, S. J., Appl. Phys. Lett. 87, 183505 (2005).Google Scholar
14. Xiong, K., Robertson, J., and Clark, S. J., Phys. Stat. Sol. B 243, 2071 (2006).Google Scholar
15. Gavartin, J. L., Ramo, D. Munos, Schluger, A. L., Bersuker, G., and Lee, B. H., Appl. Phys. Lett. 89, 082908 (2006).Google Scholar
16. Broqvist, P. and Pasquarello, A., Appl. Phys. Lett. 89, 262904 (2006).Google Scholar
17. Perdew, J., Burke, K., and Ernzerhof, M., J. Chem. Phys. 105, 9982 (1996).Google Scholar
18. Trouilier, N., and Martins, J. L., Phys. Rev. B 43, 1993 (1991).Google Scholar
19. Perdew, J., Burke, K., and Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).Google Scholar
20.CPMD v3.11.1, Copyright IBM Corp 1990-2006, Copyright MPI für Festkörperforschung Stuttgart 1997-2001.Google Scholar
21. Todorova, T., Seitsonen, A. P., Hutter, J., Kuo, I. F., and Mundy, C. J., J. Phys. Chem. B 110, 3685 (2006).Google Scholar
22. Adam, J. and Rogers, M. D., Acta Crystallogr. 12, 951 (1959).Google Scholar
23. Balog, M., Schieber, M., Michman, M., and Patai, S., Thin Solid films 41, 247 (1977).Google Scholar
24. Makov, G. and Payne, M. C., Phys. Rev. B 51, 4014 (1995).Google Scholar
25. Frank, I., Hutter, J., Marx, D., and Parrinello, M., J. Chem. Phys. 108, 4060 (1998).Google Scholar