Author:
Neugebauer JÖrg,Van De Walle Chris G.
Abstract
ABSTRACTWe 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.
Publisher
Springer Science and Business Media LLC
Cited by
3 articles.
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