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Cooperative Chemical Rebonding In The Segregation Of Impurities In Silicon Grain Boundaries

Published online by Cambridge University Press:  15 February 2011

A. Maiti ,
M. F. Chisholm ,
S. J. Pennycook  and
S. T. Pantelides
A. Maiti
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 317831 Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235.
M. F. Chisholm
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 317831
S. J. Pennycook
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 317831
S. T. Pantelides
Affiliation:
Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235.
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Abstract

With ab initio calculations we show that the experimentally observed large segregation energies of As at Si grain boundaries can be explained by the formation of isolated dimers or ordered chains of dimers of threefold-coordinated As along the cores of grain boundary dislocations. We also find the intriguing possibility that As segregation may drive structural transformation of certain grain boundaries. Recently we have obtained the first atomic-resolution STEM images of As in a Si grain boundary, consistent with the formation of As dimers. Segregation energy of As dimers was found to be significantly higher in isolated dislocation cores, where larger site-variation in strain than in grain boundaries lead to further lowering of the electronic levels of As deep into the bandgap.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 442: Symposium E – Defects in Electronic Materials II , 1996 , 213
Copyright
Copyright © Materials Research Society 1997

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