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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 535: Symposium D/I – III-V and IV-IV Materials & Processing Challenges for Highly… , 1998 , 299
Copyright
Copyright © Materials Research Society 1999

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References

1 Eberl, K., Iyer, S. S., Zollner, S., Tsang, J. C., and LeGoues, F. K., Appl. Phys. Lett. 60, 3033 (1992).Google Scholar
2 Powell, A. R., Eberl, K., Ek, B. A., and Iyer, S. S., J. Cryst. Growth, 127, 425 (1993).Google Scholar
3 Olesinki, R. W. and Abaschian, G. J., Bull. Alloy Phase Diagrams 5, 486 (1984).Google Scholar
4 Posthill, J. B., Rudder, R. A., Hattangady, S. V., Fountain, G. G., and Markunas, R. J., Appl. Phys. Lett. 56, 734 (1990); J. W. Strane, H. J. Stein, S. R. Lee, B. L. Doyle, S. T. Picraux, and J. W. Mayer, Appl. Phys. Lett. 63, 2786 (1993).Google Scholar
5 Rücker, H., Methfessel, M., Bugiel, E., and Osten, H. J., Phys. Rev. Lett. 72, 3578 (1994).Google Scholar
6 Kouvetakis, J., Chandrasekhar, D., and Smith, David J., Appl. Phys. Lett. 72, 930 (1998).Google Scholar
7 Perdew, J. P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).Google Scholar
8 Vanderbilt, D., Phys. Rev. B 41, 7892 (1990); G. Kresse and J. Hafner, J. Phys. Cond. Matter 6, 8245 (1994).Google Scholar
9 Kresse, G. and Hafner, J., Phys. Rev. B 47, 558 (1993); 49, 14251 (1994); G. Kresse and J. Furthmiiller, Comput. Mat. Sci. 6, 15 (1996); G. Kresse and J. Furthmiiller, Phys. Rev. B 55, 11169 (1996).Google Scholar
10 Demkov, A.A., Ortega, J., Sankey, O.F., and Grumbach, M.P., Phys. Rev. B 52, 1618 (1995); O.F. Sankey, A.A. Demkov, W. Windl, J.H. Fritsch, J.P. Lewis, and M. Fuentes-Cabrera, Int. J. Quantum Chem. 69, 327 (1998).Google Scholar
11 In order to improve our statistics, we performed calculations for four 64-atom random cells for each concentration, and averaged the results.Google Scholar
12 Kelires, P. C., Appl. Surf. Sci. 102, 12 (1996); Phys. Rev. B 55, 8784 (1996).Google Scholar
13 Srivastava, G. P., The Physics of Phonons (Adam Hilger, Bristol, 1990), p. 224.Google Scholar
14 Windl, W., Sankey, O. F., and Menéndez, J., Phys. Rev. B 57, 2431 (1998).Google Scholar
15 Spencer, G. S., Menéndez, J., Pfeiffer, L. N., and West, K. W., Phys. Rev. B 52, 8205 (1995).Google Scholar
16 Demkov, A. A. and Sankey, O. F., Phys. Rev. B 48, 2207 (1993); L. Yp et al., Chin. Phys. Lett. 11, 689 (1994); J. Xie, K. Zhang, and X. Xie, J. Appl. Phys. 77, 3868 (1995); J. Gryko and O. F. Sankey, Phys. Rev. B 51, 7295 (1995).Google Scholar
17 Soref, R. A., J. Appl. Phys. 70, 2470 (1991).Google Scholar
18 Harrison, W. A., in Defects and Diffusion in Silicon Processing, edited by Rubia, T. Diaz de la, Coffa, S., Stolk, P. A., and Rafferty, C. S. (Mater. Res. Soc. Proc. 469, Pittsburgh, PA), p. 211.Google Scholar
19 Hjalmarson, H. P., Vogl, P., Wolford, D. J., and Dow, J. D., Phys. Rev. Lett. 44, 810 (1980).Google Scholar