Ab-Initio Modeling of C-B Interactions In Si

We present the results of ab-initio calculations for the structure and energetics of small boron-carbon (BCI) as well as carbon-carbon (C 2 I) clusters in Si, a continuum model for the nucleation, growth, and dissolution of the clusters, and experimental investigation by SIMS. The modeling results suggest that these clusters may play a role in controlling B diffusion in Si and SiGe systems and the experimental results seem to support the modeling findings.