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Structural Disorder and Localized Gap States in Silicon Grain Boundaries from a Tight-Binding Model

Published online by Cambridge University Press:  10 February 2011

F. Cleri ,
P. Keblinski ,
L. Colombo ,
S. R. Phillpot  and
D. Wolf
F. Cleri
Affiliation:
Divisione Materiali Avanzati, ENEA, Centro Ricerche Casaccia, C.P. 2400, 00100 Roma, (Italy)
P. Keblinski
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, (USA)
L. Colombo
Affiliation:
Dipartimento di Scienza dei Materiali, Università di Milano, and Istituto Nazionale per la Fisica della Materia, via Emanueli 15, 20126 Milano, (Italy)
S. R. Phillpot
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, (USA)
D. Wolf
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, (USA)
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 513
Copyright
Copyright © Materials Research Society 1998

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References

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