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First–Principles Investigation of the Ordered Si 4c compound

Published online by Cambridge University Press:  10 February 2011

W. WINDL  and
O. F. SANKEY
W. WINDL
Affiliation:
Computational Materials Group, Motorola, Inc., MS B268, Los Alamos National Laboratory, Los Alamos, NM 87545
O. F. SANKEY
Affiliation:
Department of Physics and Astronomy, Arizona State University, Tempe, AZ 85287-1504
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Abstract

We have performed intensive theoretical studies on the ordered Si 4C phase which has been proposed first by Riicker et al. [Phys. Rev. Lett.72, 3578 (1994)] and which recently has been reportedly synthesized by Kouvetakis et al. [Appl. Phys. Lett.72, 930(1998). We calculate structural parameters which are significantly different from experimental values, and an IR spectrum with a peak position very similar to their experiment but a much narrower width. We suggest that the experimental findings might be consistent with the assumption of a system of Si4C sections/crystallites and other Si–C structures embedded in a Si matrix.

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