Ab initio energetics of boron-interstitial clusters in crystalline Si
- University of California, Lawrence Livermore National Laboratory, Livermore, California 94551 (United States)
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. (c) 2000 American Institute of Physics.
- OSTI ID:
- 20217666
- Journal Information:
- Applied Physics Letters, Vol. 77, Issue 12; Other Information: PBD: 18 Sep 2000; ISSN 0003-6951
- Country of Publication:
- United States
- Language:
- English
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