First-principles studies of di-arsenic interstitial and its implications for arsenic-interstitial diffusion in crystalline silicon
Abstract
We propose new structural configurations and novel diffusion mechanisms for neutral di-arsenic interstitial (As 2I 2) in silicon with a first-principle density functional theory simulation within the generalized gradient approximation. With an assumption of excess silicon interstitials and high arsenic concentrations, neutral As 2I 2 is expected to be favorable and mobile with low-migration barrier. Moreover, because the diffusion barrier of arsenic interstitial pairs (AsI) is very low (< 0.2 eV) under the same conditions, As 2I 2 can be easily formed and likely intermediate stage of larger arsenic interstitial clusters.
- Publication:
-
Physica B Condensed Matter
- Pub Date:
- December 2007
- DOI:
- 10.1016/j.physb.2007.08.132
- Bibcode:
- 2007PhyB..401..144K