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Ab Initio Study of Expitaxial Growth on a Si(100) Surface in the Presence of Steps

Published online by Cambridge University Press:  10 February 2011

V. Milman ,
S. J. Pennycook  and
D. E. Jesson
V. Milman
Affiliation:
BIOSYM/MSI, The Quorum, Barnwell Road, Cambridge, UK, vmilman@msicam.co.uk
S. J. Pennycook
Affiliation:
Solid State Division, ORNL, Oak Ridge TN 37831
D. E. Jesson
Affiliation:
Solid State Division, ORNL, Oak Ridge TN 37831
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Abstract

The motion of a Si adatom over the reconstructed Si(100) surface with single-height rebonded (SB) step is studied using the pseudopotential total energy method. The step is shown to act as a good sink for adatoms descending onto the lower ledge. This is due to the presence of deep traps at the rebonded dimer row on the lower terrace and to the negative Ehrlich-Schwoebel barrier (the activation barrier for descent from the edge is 0.23 eV lower than for the motion on a flat surface). The diffusion characteristics of the adatom on both terraces are virtually unaffected by the presence of the step. The dimer buckling sequence on a lower terrace depends strongly on the position of the adatom along the diffusion path.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 439
Copyright
Copyright © Materials Research Society 1996

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