First Principles Study of the Stability and Diffusion Mechanism of a Carbon Vacancy in the Vicinity of a SiO 2 /4H–SiC Interface | Zendy

Alsnani Hind | Zendy; Goss Jonathan P. | Zendy; Briddon Patrick | Zendy; Rayson Mark | Zendy; Horsfall Alton B. | Zendy

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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 , diffusion , relaxation (psychology) , diffusion barrier , materials science , density functional theory , interface (matter) , chemical physics , carbon fibers , activation energy , condensed matter physics , activation barrier , chemistry , computational chemistry , nanotechnology , thermodynamics , composite material , physics , psychology , social psychology , layer (electronics) , capillary number , capillary action , composite number

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.

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