Hostname: page-component-5cf477f64f-tx7qf Total loading time: 0 Render date: 2025-04-05T20:54:40.890Z Has data issue: false hasContentIssue false
  • English
  • Français

Theoretical Studies of ZnO and Related MgxZn1-xO Alloy Band Structures

Published online by Cambridge University Press:  15 February 2011

Walter R. L. Lambrecht ,
Sukit Limpijumnong  and
B. Segall
Walter R. L. Lambrecht
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
Sukit Limpijumnong
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
B. Segall
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
Get access

Abstract

First principles calculations are carried out for ZnO, MgO and ZnMgO2 in various crystal structures. The nature of the valence band ordering in ZnO is shown to depend strongly on the Zn3d band position. MgO in the wurtzitic form is found to gave an unusual 5-fold coordiated structure. The band gap dependence in the alloy system is found to be in fair agreement with experimental data and the band-offset is predicted to be type I.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 537: Symposium G – GaN and Related Alloys , 1998 , G6.8
Copyright
Copyright © Materials Research Society 1999

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.)

References

1. Reynolds, D. C., Look, D. C., and Jogai, B., Solid State Communn. 99, 873 (1996).Google Scholar
2. Reynolds, D. C., Look, D. C., Jogai, B., and Morkoç, H., Solid State Communn. 101, 643 (1997).Google Scholar
3. Look, D. C., Reynolds, D. C., Sizelove, J. R., Jones, R. L., Litton, C. W., Cantwell, G., and Harsh, W. C., Solid State Communn. 105, 399 (1998).Google Scholar
4. Reynolds, D. C., Look, D. C., Jogai, B., and Collins, T. C., Phys. Rev. B 56, 13753 (1997)Google Scholar
5. Reynolds, D. C., Look, D. C., Jogai, B., Litton, C. W., Collins, T. C. et al., Phys. Rev. B. 57, 12151 (1998); Phys. Rev. B 58, 13276 (1998).Google Scholar
6. Ohtomo, A., Kawasaki, M., Koida, T., Masubichi, K., Koinuma, H., Sakurai, Y., Yoshida, Y., Yasuda, T., and Segawa, Y., Appl. Phys. Lett. 72, 2466 (1998).Google Scholar
7. Rössler, U., Phys. Rev. 184, 733 (1969).Google Scholar
8. Girard, R. T., Tjernberg, O., Chiaia, G., Söderholm, S., Karsson, U. O., Wigren, C., Nylén, H., and Lindau, I., Surf. Sci. 373, 409 (1997).Google Scholar
9. Schröer, P., Krüger, P., and Pllmann, J., Phys. Rev. B 47, 6971 (1993).Google Scholar
10. Massida, S., resta, R., Posternak, M., and Baldereschi, A., Phys. Rev. B 52, R16977 (1995).Google Scholar
11. Cardona, M. and Christensen, N. E., Phys. Rev. B 35, 6182 (1987).Google Scholar
12. Thomas, D. G., J. Phys. Chem. 15, 86 (1960).Google Scholar
13. Park, Y. S., Litton, C. W., Collins, T. C.,a nd Reynolds, D. C., Phys. Rev. 143, 512 (1966).Google Scholar
14. Reynolds, D. C., Look, D. C., Jogai, B., Litton, C. W., catnwell, G., and Harsh, W. C., unpublished.Google Scholar
15. Methfessel, M., Phys. Rev. B 38, 1537 (1988).Google Scholar
16. Andersen, O. K., Jepsen, O., and Šob, M., in Electronic Band Structure and its Applications, edited by Yussouff, M., (Springer, Heidelberg, 1987), p.1.Google Scholar
17. Kim, K., Lambrecht, W. R. L., Segall, B., Schilfgaarde, M. van, Phys. Rev. B 56, 56, 7363–7375 (1997)Google Scholar
18. Kim, Kwiseon, Ph. D. thesis 1998, Case Western Reserve University, unpublished.Google Scholar
19. Rashba, E. I., Sov. Phys. Solid State, 1, 368 (1959).Google Scholar
20. Hopfield, J. J., J. Phys. Chem. Solids 15, 97 (1960).Google Scholar
21. Shindo, K., Morita, A., and Kamimura, H., J. Phys. Soc. Japan. 20, 2054 (1965)Google Scholar
22. Cardona, M., Phys. Rev. 129, 69 (1963).Google Scholar
23. Stddele, M., Majewski, J. A., Vogl, P., and Görling, A., Phys. Rev. Lett. 79, 2089 (1997).Google Scholar
24. Vogel, D., Kriiger, P., and Pollmann, J., Phys. Rev. B 52, R14316 (1995); Phys. Rev. B 54, 5495 (1996); Phys. Rev. B 55, 12836 (1997).Google Scholar
25. Timmer, G. and Borstel, G., Phys. Rev. B 43, 5098 (1991).Google Scholar