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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

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