Abstract
Molecular-dynamics simulations were used to synthesize nanocrystalline silicon with a grain size of up to 75Å by crystallization of randomly misoriented crystalline seeds from the melt. The structures of the highly-constrained interfaces in the nanocrystal were found to be essentially indistinguishable from those of high-energy bicrystalline grain boundaries (GBs) and similar to the structure of amorphous silicon. Despite disorder, these GBs exhibit predominantly four-coordinated (sp3-like) atoms and therefore have very few dangling bonds. By contrast, the majority of the atoms in high-energy bicrystalline GBs in diamond are three-coordinated (sp2-like). Despite the large fraction of three-coordinated GB carbon atoms, they are rather poorly connected amongst themselves, thus likely preventing any type of graphite-like electrical conduction through the GBs.
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Acknowledgement
PK gratefully acknowledges support from the A. v. Humboldt Foundation. SRP and DW are supported by the US Department of Energy, BES-Materials Science under Contract No. W-3I-109-Eng-38.
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Keblinski, P., Phillpot, S.R., Wolf, D. et al. Comparison of the Structure of Grain Boundaries in Silicon and Diamond by Molecular-Dynamics Simulations. MRS Online Proceedings Library 472, 15–20 (1997). https://doi.org/10.1557/PROC-472-15
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DOI: https://doi.org/10.1557/PROC-472-15