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Theoretical Study of Polar and Non-Polar Interfaces in Compound Semiconductors: A Thermodynamic Analysis Based on Electronic Structure Calculations

Published online by Cambridge University Press:  26 February 2011

M. Kohyama ,
S. Kose  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.
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

Polar and non-polar interfaces of grain boundaries in compound semiconductors can be defined by the stoichlometry in the interface region, and It Is possible to construct two polar and one non-polar Interfaces for a symmetrical tilt grain boundary In the zinc-blende structure of which the Interface Is polar surfaces. The atomic and electronic structures of polar and non-polar interfaces of the {122} Σ=9 grain boundary in SIC have been examined by using the SCTB method coupled with the supercell technique. By using the calculated binding energies, the relative stability of the polar and non-polar interfaces has been analyzed through calculations of the thermodynamic potentials as a function of the atomic chemical potentials. It has been shown that the wrong bonds and the stoichlometry much Influence the stability and properties of grain boundaries in SiC. The stability of polar Interfaces In heterovalent compound semiconductors has been discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 278: Symposium W – Computational Methods in Materials Science , 1992 , 193
Copyright
Copyright © Materials Research Society 1992

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