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Phase Stability and Electronic Structure of GaAs1–xNx Alloys

Published online by Cambridge University Press:  15 February 2011

JÖrg Neugebauer  and
Chris G. Van De Walle
JÖrg Neugebauer
Affiliation:
Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, California 94304
Chris G. Van De Walle
Affiliation:
Xerox Palo Alto Research Center, 3333 Coyote Hill Road, Palo Alto, California 94304
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Abstract

We investigate the electronic structure and stability of GaAs1–xNx alloys for several compositions, using state-of-the-art first-principles total-energy calculations. We consider several ordered structures, and in addition we address the case of low-dimensional structures, such as zero-dimensional point defects (NAs in GaAs). Our results reveal two rem ark-able features of this alloy system: (i) a very large bowing of the band gap (the system may even become metallic for compositions around x = 0.5) and (ii) a very limited miscibility. Both properties are related to a distinctive property of this alloy system: a more than 20% lattice mismatch between GaAs and GaN.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 379: Symposium C – Strained Layer Epitaxy–Materials, Processing, and Devise Applications , 1995 , 3
Copyright
Copyright © Materials Research Society 1995

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References

REFERENCES

[1] Ferreira, L. G., Wei, S.-H., and Zunger, A., Phys. Rev. B 40, 3197 (1989).Google Scholar
[2] Marzari, N., Gironcoli, S. de, and Baroni, S., Phys. Rev. Lett. 72, 4001 (1994).Google Scholar
[3] Neugebauer, J. and Walle, C. G. Van de, accepted in Phys. Rev. 13.Google Scholar
[4] Weyers, M., Sato, M., and Ando, H., Jpn. J. Appl. Phys 31, L853 (1992).Google Scholar
[5] Troullier, N. and Martins, J. L., Phys. Rev. B 43, 1993 (1991).Google Scholar
[6] Louie, S. G., Froyen, S., and Cohen, M. L., Phys. Rev. B 26, 1738 (1982).Google Scholar
[7] Monkhorst, H. J. and Pack, J. D., Phys. Rev. B 13, 5188 (1976).Google Scholar
[8] Neugebauer, J. and Walle, C. G. Van de, to be published.Google Scholar
[9] Stumpf, R. and Scheffler, M., Comp. Phys. Commun. 79, 447 (1994).Google Scholar
[10] Lambrecht, W. R. L. and Segall, B., Phys. Rev. B 47, 9289 (1993).Google Scholar
[11] Munich, D. P. and Pierret, R. F., Sol.-State Electr. 30, 901 (1987).Google Scholar
[12] Sato, M., in Extended Abstract of the 1994 International Conference on Solid State Devices and Materials (The Japan Society of Applied Physics, Yokohama, 1994).Google Scholar
[13] Walle, C. G. Van de, Denteneer, P. J. H., Bar-Yam, Y., and Pantelides, S. T., Phys. Rev. B 39, 10791 (1989).Google Scholar
[14] Hjalmarson, H. P., Vogl, P., Wolford, D. J., and Dow, J. D., Phys. Rev. Lett. 44, 810 (1980).Google Scholar
[15] Wolford, D. J., Bradley, J. A., Fry, K., and Thompson, J., in Proceedings of the 17th International Conference on the Physics of Semiconductors, edited by Chadi, J. D. and Harrison, W. A. (Springer-Verlag, New York, 1984).Google Scholar
[16] Liu, X., Pistol, M.-E., Samuelson, L., Schwetlick, S., and Seifert, W., Appl. Phys. Lett. 56, 1451 (1990).Google Scholar