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Reconstructions at Si- and C-Terminated Surfaces of 2H-SiC: an ab Initio Molecular Dynamics Study

Published online by Cambridge University Press:  22 February 2011

Yong Gyoo Hwang ,
Bin Chen ,
Piotr Boguslawski  and
J. Bernholc
Yong Gyoo Hwang
Affiliation:
On leave from Wonkwang University, Iri, Jeonbuk 570-749, Korea
Bin Chen
Affiliation:
Department of Physics, North Carolina State University, Raleigh, NC 27695-8202
Piotr Boguslawski
Affiliation:
Department of Physics, North Carolina State University, Raleigh, NC 27695-8202
J. Bernholc
Affiliation:
Department of Physics, North Carolina State University, Raleigh, NC 27695-8202
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Abstract

The reconstruction patterns of Si- and C-terminated surfaces of wurtzite SiC are studied by ab initio molecular dynamics. The (1×1) relaxed, (1×2) buckled, and (2×1) л-bonded chain geometries are considered. In the (l×1) geometry, inward relaxation of the C-terminated surface is much stronger than that of the Si-terminated surface. The C-terminated surface is stable with respect to (2×1) buckled reconstruction, but the Si-terminated surface is not. At both surfaces, the (2×1) л-bonded chain geometry is energetically the most favorable. The Si-C л-bonded chains are buckled and slightly dimerized. In both cases, the outermost atoms are carbons, due to the bond length constraints of the л-bonded chain reconstruction.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 327: Symposium N – Covalent Ceramics II: Non-Oxides , 1993 , 293
Copyright
Copyright © Materials Research Society 1994

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