Phase Stability and Electronic Structure of GaAs1–xNx Alloys

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

Subject

General Engineering

Cited by 3 articles. 订阅此论文施引文献 订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献

1. First principle-based calculations of the optoelectronic features of 2 x 2 x 2 CsPb(I1-xBrx)3 perovskite;Superlattices and Microstructures;2020-04

2. Arsenic impurities in GaN;Applied Physics Letters;2000-02-21

3. Surface Structures, Surfactants and Diffusion at Cubic and Wurtzite GaN;MRS Internet Journal of Nitride Semiconductor Research;1998

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