<i>Ab initio</i> modeling of boron clustering in silicon

Abstract

We present results of ab initio calculations for the structure and energetics of boron-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 boron precipitates and interstitial-cluster formation are discussed. We find that neither the local-density approximation nor the generalized-gradient approximation to the density-functional theory result in energetics that predict annealing and activation experiments perfectly well. However, gentle refitting of the numbers results in a model with good predictive qualities.