Hostname: page-component-78c5997874-fbnjt Total loading time: 0 Render date: 2024-11-17T16:11:08.851Z Has data issue: false hasContentIssue false
  • English
  • Français

Nitrogen-Stabilized H2* Defects in GaP:N

Published online by Cambridge University Press:  01 February 2011

A. Janotti ,
S. B. Zhang  and
Su-Huai Wei
A. Janotti
Affiliation:
National Renewable Energy Laboratory, Golden, Colorado 8040
S. B. Zhang
Affiliation:
National Renewable Energy Laboratory, Golden, Colorado 8040
Su-Huai Wei
Affiliation:
National Renewable Energy Laboratory, Golden, Colorado 8040
Get access

Abstract

The presence of N in III-V compounds such as GaAs and GaP drastically changes the behavior of H. We studied atomic structures of N-related hydrogen complexes in GaP:N using first-principles method. We show that the formation of the strong N-H bond is responsible for the stabilization of H2* complex that is otherwise unstable against the formation of H2 molecule. This provides the first theoretical proof that H2* can be stable in III-V semiconductor. The previously proposed H-N-H dihydride model is found to be unstable against spontaneously transforming into H2*, which involves only monohydrides, H-N and H-Ga. The calculated local vibration frequencies and isotope shifts are in good agreement with experiment.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 719: Symposium F – Defect- and Impurity-Engineered Semiconductors and Devices III , 2002 , F6.3
Copyright
Copyright © Materials Research Society 2002

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. Chang, K. J. and Chadi, D. J., Phys. Rev. Lett. 62, 937 (1989); Phys. Rev. B 42, 7651 (1990)Google Scholar
2. Zhang, S. B. and Jackson, W. B., Phys. Rev. B 43, 12142 (1991)Google Scholar
3. Walle, C. G. Van de, Denteneer, P. J. H., Bar-Yam, Y., and Pantelides, S. T., Phys. Rev. B 39, 10791 (1989)Google Scholar
4. Zhang, S. B. and Chadi, D. J., Phys. Rev. B 41, 3882 (1990)Google Scholar
5. Pankove, J. I. and Johnson, N. M., in Semiconductors and Semimetals, edited by Willardson, R. K. and Beer, A. C. (Academic Press, Boston, 1991), Vol. 34.Google Scholar
6. Singh, M. and Weber, J., Appl. Phys. Lett. 54, 424 (1989)Google Scholar
7. Wei, S.-H. and Zunger, A., Phys. Rev. Lett. 76, 664 (1996)Google Scholar
8. Clerjaud, B., Cote, D., Hahn, W.-S., Lebkiri, A., Ulrici, W., and Wasik, D., Phys. Rev. Lett. 77, 4930 (1996)Google Scholar
9. Tagami, K., Tsuchida, E., and Tsukada, M., Surf. Sci. 446, L108 (2000).Google Scholar
10. Murakami, K., Fukata, N., Sasaki, S., Ishioka, K., Kitajima, M., Fujimura, S., and Kikuchi, J., and Haneda, H., Phys. Rev. Lett. 77, 3161 (1996)Google Scholar
11. Vetterhoffer, J., Wagner, J., and Weber, J., Phys. Rev. Lett. 77, 5409 (1996)Google Scholar
12. Pavesi, L. and Giannozzi, P., Phys. Rev. B 46, 4621 (1992)Google Scholar
13. Zhang, S. B. and Branz, Howard M., Phys. Rev. Lett. 87, 105503 (2001)Google Scholar
14. Holbech, J. D., Nielsen, B. Bech, Jones, R., Sitch, P., and Oberg, S., Phys. Rev. Lett. 71, 875 (1993)Google Scholar
15. Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964). W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).Google Scholar
16. Vanderbilt, D., Phys. Rev. B 32, 8412 (1985)Google Scholar
17. Kresse, G. and Furthmuller, J., Phys. Rev. B. 54, 11169 (1996); G. Kresse and J. Furthmuller, Comput. Mat. Sci. 6, 15 (1996)Google Scholar
18.With the spin polarization of the free atoms, the calculated cohesive energy difference between NH3 and PH3 is 0.86 eV/H, in good agreement with experimental value of 0.80 eV/H.Google Scholar
19. Northrup, John E., Phys. Rev. B. 39, 1434 (1989)Google Scholar
20.The anharmonic effect (AE) is calculated following Walle, Chris G. Van de [Phys. Rev. Lett. 80, 2177 (1998)]. For α-H2 *, the AE lowers the frequency by 168 and 42 cm-1 for Mode-1 and Mode-2, respectively, but increases the frequency by 2 cm-1 for Mode-3. As expected, the AE for Mode-1 is significantly larger than for Mode-2 and -3.Google Scholar
21. Walle, Chris G. Van de, Phys. Rev. Lett. 80, 2177 (1998)Google Scholar
22. Clerjaud, B., Cote, D., Hahn, W.-S., Lebkiri, A., Ulrici, W., and Wasik, D., Phys. Stat. Sol. (a) 159, 121 (1997)Google Scholar