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The Atomic and Electronic Structures of Grain Boundaries in Silicon-Carbide and Silicon

Published online by Cambridge University Press:  16 February 2011

M. Kohyama ,
S. Kose ,
M. Kinoshita  and
R. Yamamoto
M. Kohyama
Affiliation:
Glass and Ceramic Material Department, Government Industrial Research Institute, Osaka, 1-8-31, Midorigaoka, Ikeda, Osaka 563, Japan.
S. Kose
Affiliation:
Glass and Ceramic Material Department, Government Industrial Research Institute, Osaka, 1-8-31, Midorigaoka, Ikeda, Osaka 563, Japan.
M. Kinoshita
Affiliation:
Glass and Ceramic Material Department, Government Industrial Research Institute, Osaka, 1-8-31, Midorigaoka, Ikeda, Osaka 563, Japan.
R. Yamamoto
Affiliation:
Research Center of Advanced Science and Technology, University of Tokyo, 4-6-1, Komaba, Meguro-ku, Tokyo 153, Japan.
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Abstract

The atomic and electronic structure of the {122} Σ=9 grain boundary in cubic SiC has been calculated for the first time using the self-consistent tight-binding (SCTB) method. An atomic model consisting of zigzag arrangement of 5-membered and 7-membered rings similar to that in the same boundary in Si or Ge has been constructed from a HREM image, although Si-Si and C-C wrong bonds are repeated alternately at the interface in this model. We have also performed calculations of the same boundary in Si using the SCTB method for comparison, and have obtained the results similar to those previously obtained by other theoretical schemes. The calculated boundary energy in SiC has shown that the present atomic model can exist stably as compared with the two surfaces, and the calculated boundary electronic structure in SiC has no deep states in the gap as well as that in Si. However, it has been found that the the increase in the electrostatic energy caused by the wrong bonds is a large part of the present boundary energy in SiC differently from that in Si, and it has been shown that the wrong bonds introduce the wrong-bond localised states at the band edges and within the valence band.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 197
Copyright
Copyright © Materials Research Society 1990

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References

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