First-principles study of the self-interstitial diffusion mechanism in silicon

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We study the stability and migration mechanism of self-interstitials in Si through first-principles self-consistent pseudopotential calculations. The neutral Si interstitial is lowest in energy at a [110]-split site, with energy barriers of 0.15-0.18 eV for migrating into hexagonal and tetrahedral interstitial sites, while the migration barrier from a hexagonal site to a tetrahedral site is lower, 0.12 eV. These migration barriers are further reduced through successive changes in the charge state at different sites, which allow for the athermal diffusion of interstitials at very low temperatures. The [110]-split geometry is also the most stable structure for negatively charged states, while positively charged seif-interstitials have the lowest energy at tetrahedral sites. Apart from the migration barrier, the formation energy of the [110]-split interstitial is estimated to be about 4.19 eV; thus, the resulting activation enthalpy of about 4.25 eV is in good agreement with high-temperature experimental data.
Publisher
IOP PUBLISHING LTD
Issue Date
1998-02
Language
English
Article Type
Article
Keywords

ELECTRONIC-STRUCTURE; MIGRATION; PSEUDOPOTENTIALS

Citation

JOURNAL OF PHYSICS-CONDENSED MATTER, v.10, no.5, pp.995 - 1002

ISSN
0953-8984
URI
http://hdl.handle.net/10203/76476
Appears in Collection
PH-Journal Papers(저널논문)
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