Ab initio energetics of boron-interstitial clusters in crystalline Si

Lenosky, Thomas J.; Sadigh, Babak; Theiss, Silva K.; Caturla, Maria-Jose; de la Rubia, Tomas Diaz; de la Rubia, Thomas Diaz
September 2000
Applied Physics Letters;9/18/2000, Vol. 77 Issue 12
Academic Journal
We have performed an extensive first-principles study of the energetics of boron clustering in silicon in the presence of excess self-interstitial atoms (SIAs). We consider complexes with up to four B atoms and two SIAs. We have conducted an extensive search for the ground-state configurations and charge states of these clusters. We find the cluster containing three B atoms and one SIA(B[sub 3]I) to be remarkably stable, while all our clusters with more than 80% boron content are unstable. Hence, we propose B[sub 3]I to be a stable nucleus that can grow to larger clusters. The energetics presented here can be used as input to large-scale predictive models for B diffusion and activation during ion implantation and thermal annealing. © 2000 American Institute of Physics.


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