Ab initio study of the migration of intrinsic defects in 3C-SiC

By M. Bockstedte, Alexander Mattausch, O. Pankratov. 2003

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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.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering

View Paper: https://www.semanticscholar.org/paper/fb52ba5003649242d7437540066a02c6e269f63f