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Simulations of the Dislocation Array at Ge/Si Interfaces

Published online by Cambridge University Press:  21 February 2011

Theodore Kaplan ,
M. F. Chisholm  and
Mark Mostoller
Theodore Kaplan
Affiliation:
Solid State Division, Oak Ridge National Laboratory. Oak Ridge, TN 37831
M. F. Chisholm
Affiliation:
Solid State Division, Oak Ridge National Laboratory. Oak Ridge, TN 37831
Mark Mostoller
Affiliation:
Solid State Division, Oak Ridge National Laboratory. Oak Ridge, TN 37831
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Abstract

When Ge is grown epitaxially on Si(001), the 4% mismatch between the lattice parameters of Ge and Si can produce a regular two-dimensional grid of (a/2) [1,±1,0] edge dislocations at the interface, a checkerboard with a spacing of ∼ 100 Å. We have performed classical molecular dynamical simulations of this checkerboard in large microcrystals. The results show the expected 5-fold plus 7-fold ring structure at the cores of the individual dislocations, and a new closed symmetric structure of 18 atoms at their intersections. Tetrahedral coordination is everywhere retained, with relatively small changes in the bond lengths of less than 10% and in the bond angles of less than 25%. The energetics and dislocation offset of the system are explored for the Stillinger-Weber and Tersoff potentials.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 319: Symposia CB – Defect-Interface Interactions , 1993 , 153
Copyright
Copyright © Materials Research Society 1994

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