First-principles calculations were made of the structure and energetics of B-interstitial clusters in Si and a respective continuum model for the nucleation, growth, and dissolution of such clusters. The structure of the clusters and their possible relationship to B precipitates and interstitial-cluster formation were considered. The continuum model suggested that inclusion of the fractional activation of charged clusters into the overall carrier count could make a substantial difference, if a sample contains a large fraction of B clustered in B3I- clusters, which might present a way to probe these clusters experimentally.

First-Principles Modeling of Boron Clustering in Silicon. W.Windl, X.Y.Liu, M.P.Masquelier: Physica Status Solidi B, 2001, 226[1], 37-45