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First Principles Study of the Stability and Diffusion Mechanism of a Carbon Vacancy in the Vicinity of a SiO 2 /4H–SiC Interface
Author(s) -
Alsnani Hind,
Goss Jonathan P.,
Briddon Patrick,
Rayson Mark,
Horsfall Alton B.
Publication year - 2019
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201900328
Subject(s) - vacancy defect , materials science , diffusion , relaxation (psychology) , density functional theory , diffusion barrier , chemical physics , carbon fibers , interface (matter) , condensed matter physics , activation energy , nanotechnology , computational chemistry , chemistry , thermodynamics , composite material , physics , capillary number , capillary action , composite number , psychology , social psychology , layer (electronics)
The carbon vacancy in bulk 4H‐SiC and in the vicinity of an SiO 2 /(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.