Abstract
Gradient corrected density functional calculations are used to examine the interaction of boron and fluorine in crystalline silicon. We have determined the formation of a stable boron-silicon-fluorine (Bs - Sii - Fi) complex in which the B and F atoms are indirectly connected through a Si interstitial, while the direct B - F bonding interaction is likely to be insignificant. Depending on dissociation reactions, the binding energy of the Bs - Sii - Fi complex is predicted to be 1.82-1.91 eV relative to the corresponding products in the neutral state. We also show the atomic structure and bonding mechanism of Bs - Si i - Fi and discuss the potential role of Bs - Sii - Fi formation in B transient enhanced diffusion suppression and deactivation.
| Original language | English |
|---|---|
| Article number | 066102 |
| Journal | Journal of Applied Physics |
| Volume | 101 |
| Issue number | 6 |
| DOIs | |
| State | Published - 2007 |
Bibliographical note
Funding Information:One of the authors (G.S.H.) greatly acknowledges the Welch Foundation (F-1535) and the National Science Foundation (CAREER-CTS-0449373 and ECS-0304026) for their partial financial support. Another author (S.A.H.) would like to thank the NSF for support in the form of a graduate research fellowship and the University of Texas for a continuing doctoral fellowship. The authors would also like to thank the Texas Advanced Computing Center for use of their computing resources.