2019
DOI: 10.1103/physrevmaterials.3.024602
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Effect of N interstitial complexes on the electronic properties of GaAs1xNx alloys from first principles

Abstract: Although several approaches have been used in the past to investigate the impact of nitrogen (N) on the electronic structure of GaAs1−xNx alloys, there is no agreement between theory and experiments about the importance of the different N interstitial defects in these alloys, and their nature is still unknown. Here we analyze the impact of five different N defects on the electronic structure of GaAs1−xNx alloys, using density-functional methods: we calculate electronic states, formation energies and charge tra… Show more

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Cited by 5 publications
(3 citation statements)
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“…Copyright (2019) by the American Physical Society. https://doi.org/10.1103/PhysRevMaterials.3.055405…”
Section: A Review Of First‐principles Calculations For Polaron Propermentioning
confidence: 99%
“…Copyright (2019) by the American Physical Society. https://doi.org/10.1103/PhysRevMaterials.3.055405…”
Section: A Review Of First‐principles Calculations For Polaron Propermentioning
confidence: 99%
“…In this article, the core state energy, which is the minimum energy level of the ground state, was used as the energy reference. [ 45 ] The Fermi level was at the energy zero point, which was determined by the performance characteristics of the MS software and is represented by blue dashed lines. Moreover, the Fermi level of the Ga 36 N 36 system did not enter the valence band, and the system did not exert p‐type effects (Figure 4a).…”
Section: Resultsmentioning
confidence: 99%
“…The PDOS and TDOS of each system in Figure 5a–c all use the core state energy (represented by the black solid line) as the energy reference. [ 45 ] The Fermi energy level (represented by the blue dashed line) was set as the energy zero point as determined by the analysis of the performance characteristics using the MS software. From the core state energy and the Fermi energy level, the types of carriers caused by defects were determined, and the electronic states introduced by the defects were identified.…”
Section: Resultsmentioning
confidence: 99%