IDENTIFICATION OF THE MIGRATION PATH OF INTERSTITIAL CARBON IN SILICON

Citation
Rb. Capaz et al., IDENTIFICATION OF THE MIGRATION PATH OF INTERSTITIAL CARBON IN SILICON, Physical review. B, Condensed matter, 50(11), 1994, pp. 7439-7442
Citations number
15
Categorie Soggetti
Physics, Condensed Matter
ISSN journal
01631829
Volume
50
Issue
11
Year of publication
1994
Pages
7439 - 7442
Database
ISI
SICI code
0163-1829(1994)50:11<7439:IOTMPO>2.0.ZU;2-X
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 a nd its geometry suggests primarily p and sp bonding for carbon, rather than sp(2) one would naively expect. Examination of possible migratio n paths reveals that only three correspond to small ''jumps'' involvin g a single ''bond breaking.'' Of these, we predict that only one has a barrier of considerably lower energy (similar to 0.5 eV) and involves an intermediate ''saddle-point'' configuration of C-2 symmetry.