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.

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
• Public URL: https://durham-repository.worktribe.com/output/1296364