Abstract

AbstractIn this paper we propose structural models of self-interstitial clusters in silicon using the empirical potential method. Novel, fully co-ordinated compact clusters based on the hexagonal interstitial up to size four have been proposed. The energetics of their formation indicates that energy minimisation occurs due to elimination of dangling bonds. While the conventional dangling bond model yields an exponential decrease in the formation energy with size, we observe stable defects for sizes in multiples of four. The energy barrier required for a transition from compact model to the dangling bond chain model can possibly explain the experimentally observed energy barrier for sizes greater than eight.

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