Abstract
Tight-binding molecular dynamics simulations of typical high-energy grain boundaries in silicon show that the atomic structure of the interface in thermodynamic equilibrium is similar to that of bulk amorphous silicon and contains coordination defects. The corresponding electronic structure is also amorphous-like, displaying extra states in the forbidden gap mainly localized around the coordination defects, where large changes in the bond-hybridization character are observed. It is proposed that such coordination defects in disordered high-energy grain boundaries are responsible for the experimentally observed gap states in polycrystalline Si.
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Acknowledgement
Work of FC, DW and SRP supported by the US Department of Energy, BES - Materials Science under Contract W-31-109-Eng-38. PK acknowledges support from the Alexander von Humboldt Foundation. FC acknowledges support from ENEA-HPCN Project. We thank J. Tilson (Argonne) for invaluable help in setting up the parallel TB-MD code on the Argonne IBM-SP2 computer.
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Cleri, F., Keblinski, P., Colombo, L. et al. Structural Disorder and Localized Gap States in Silicon Grain Boundaries from a Tight-Binding Model. MRS Online Proceedings Library 491, 513–522 (1997). https://doi.org/10.1557/PROC-491-513
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DOI: https://doi.org/10.1557/PROC-491-513