Identification of the migration path of interstitial carbon in silicon
- 15 September 1994
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 50 (11), 7439-7442
- https://doi.org/10.1103/physrevb.50.7439
Abstract
We have performed ab initio total-energy calculations of ground-state properties and migration paths of interstitial carbon in silicon. The ground state involves threefold-coordinated carbon and silicon atoms and its geometry suggests primarily p and sp bonding for carbon, rather than one would naively expect. Examination of possible migration paths reveals that only three correspond to small ‘‘jumps’’ involving a single ‘‘bond breaking.’’ Of these, we predict that only one has a barrier of considerably lower energy (∼0.5 eV) and involves an intermediate ‘‘saddle-point’’ configuration of symmetry.
Keywords
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