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

Alsnani, Hind; Goss, J.P.; Briddon, P.R.; Rayson, M.J.; Horsfall, A.B.

doi:10.1002/pssa.201900328

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

Alsnani, Hind; Goss, J.P.; Briddon, P.R.; Rayson, M.J.; Horsfall, A.B.

Authors

Hind Alsnani

J.P. Goss

P.R. Briddon

M.J. Rayson

Professor Alton Horsfall alton.b.horsfall@durham.ac.uk
Professor

Abstract

We have studied the carbon vacancy in bulk 4H‐SiC and in the vicinity of an SiO /(0001)‐4H‐SiC interface using density functional theory. We find that migration is hindered in the immediate vicinity of the interface, with the energy barrier for diffusion being approximately 15% greater than the same defect in bulk 4H‐SiC. In this paper we show the increased barrier is a consequence of the stabilisation of the vacancy in the immediate interface due to a combination of strengthened reconstructions and interfacial relaxation, coupled with a destabilisation of the transition state structure.

Citation

Alsnani, H., Goss, J., Briddon, P., Rayson, M., & Horsfall, A. (2019). First Principles Study of the Stability and Diffusion Mechanism of a Carbon Vacancy in the Vicinity of a SiO2/4H‐SiC Interface. physica status solidi (a) – applications and materials science, 216(17), Article 1900328. https://doi.org/10.1002/pssa.201900328

Journal Article Type	Article
Acceptance Date	Jul 19, 2019
Online Publication Date	Jul 26, 2019
Publication Date	Sep 30, 2019
Deposit Date	Jul 30, 2019
Publicly Available Date	Aug 12, 2020
Journal	physica status solidi (a)
Print ISSN	1862-6300
Electronic ISSN	1862-6319
Publisher	Wiley
Peer Reviewed	Peer Reviewed
Volume	216
Issue	17
Article Number	1900328
DOI	https://doi.org/10.1002/pssa.201900328

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Copyright Statement
This is the accepted version of the following article: Alsnani, Hind, Goss, J. P., Briddon, P. R., Rayson, M. J. & Horsfall, A. B. (2019). First Principles Study of the Stability and Diffusion Mechanism of a Carbon Vacancy in the Vicinity of a SiO2/4H‐SiC Interface. physica status solidi (a) 216(17): 1900328 which has been published in final form at https://doi.org/10.1002/pssa.201900328. This article may be used for non-commercial purposes in accordance With Wiley Terms and Conditions for self-archiving.