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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 Goss, Professor Patrick Briddon, Dr Mark Rayson, Dr Alton Horsfall



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

For re-use rights please refer to the publisher's terms and conditions.


© 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


DOI: 10.1002/pssa.201900328


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