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First Principles Study of the Stability and Diffusion Mechanism of a Carbon Vacancy in the Vicinity of a SiO₂/4H–SiC Interface

Lookup NU author(s): Hind Alsnani, Professor Jon GossORCiD, Professor Patrick Briddon, Dr Mark RaysonORCiD, Dr Alton Horsfall

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This is the authors' accepted manuscript of an article that has been published in its final definitive form by Wiley-VCH Verlag, 2019.

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Abstract

© 2019 WILEY-VCH Verlag GmbH & Co. KGaA, WeinheimThe carbon vacancy in bulk 4H-SiC and in the vicinity of an SiO2/(0001)-4H-SiC interface using density-functional theory is studied. It is found that the migration is hindered in the immediate vicinity of the interface, with the energy barrier for diffusion being ≈15% greater than the same defect in bulk 4H-SiC. Herein, it is shown that the increased barrier is a consequence of the stabilization of the vacancy in the immediate interface due to a combination of strengthened reconstructions and interfacial relaxation, coupled with the destabilization of the transition-state structure.

Publication metadata

Author(s): Alsnani H, Goss JP, Briddon P, Rayson M, Horsfall AB

Publication type: Article

Publication status: Published

Journal: Physica Status Solidi (A) Applications and Materials Science

Year: 2019

Volume: 216

Online publication date: 12/08/2019

Acceptance date: 26/07/2019

Date deposited: 15/10/2019

ISSN (print): 1862-6300

ISSN (electronic): 1862-6319

Publisher: Wiley-VCH Verlag

URL: https://doi.org/10.1002/pssa.201900328

DOI: 10.1002/pssa.201900328

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