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Ab initio modeling of boron clustering in silicon



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. © 2000 American Institute of Physics.



Applied Physics LettersAmerican Institute of Physics

Published: Sep 25, 2000

Keywords: silicon; boron; segregation; impurity distribution; ab initio calculations; impurity states; nucleation; elemental semiconductors; density functional theory; precipitation; annealing; interstitials; impurity-defect interactions

DOI: 10.1063/1.1313253

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