Ab initio study of the migration of intrinsic defects in 3C-SiC
Abstract
The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon interstitials, namely the tetrahedrally carbon-coordinated interstitial and the <110>-oriented split-interstitial, are found to be by far more mobile than the vacancies. The metastability of the silicon vacancy, which transforms into a vacancy-antisite complex in p-type and compensated material, kinetically suppresses its contribution to diffusion processes. The role of interstitials and vacancies in the self-diffusion is analyzed. Consequences for the dopant diffusion are qualitatively discussed. Our analysis emphasizes the relevance of mechanisms based on silicon and carbon interstitials.
Cite
@article{arxiv.cond-mat/0309704,
title = {Ab initio study of the migration of intrinsic defects in 3C-SiC},
author = {Michel Bockstedte and Alexander Mattausch and Oleg Pankratov},
journal= {arXiv preprint arXiv:cond-mat/0309704},
year = {2009}
}