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Influence of The Local Microstructure on The Macroscopic Properties of Si1–x–yGexCy, Alloys

Published online by Cambridge University Press:  15 February 2011

W. Windl ,
J. D. Kress ,
A. F. Voter ,
J. Menéndez  and
O. F. Sankey
W. Windl
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
J. D. Kress
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
A. F. Voter
Affiliation:
Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545
J. Menéndez
Affiliation:
Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287–1504
O. F. Sankey
Affiliation:
Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287–1504
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Abstract

We performed a theoretical study of the microscopic arrangement of the C atoms in Si1–x–yGexCy, alloys using the Sankey local-orbital density-functional formalism. Our first-principles calculations show that in the dilute limit, the lattice constant in Si1–yCy, alloys decreases much more (by about 2/3) with concentration than predicted by Vegard's law. We show thatthis result is consistent with Raman and infrared experiments and with previous empiricalcalculations. As the C concentration increases, the interactions between the C atoms become important: Interstitial C becomes more abundant and increases the lattice constant, and the substitutional C atoms array under appropriate growth conditions. The effect of this ordering on the lattice constant is small, but it can be seen in the Raman spectra of layer-by-layer grown samples.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 469: Symposium E – Defects and Diffusion in Silicon Processing , 1997 , 443
Copyright
Copyright © Materials Research Society 1997

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