Carbon lines on the cubic SiC(001) surface

Journal Article · Tue Aug 15 04:00:00 EDT 2000 · Physical Review. B, Condensed Matter and Materials Physics

DOI:https://doi.org/10.1103/PhysRevB.62.R4794· OSTI ID:20217471

Catellani, Alessandra ^[1]; Galli, Giulia ^[2]; Rigolli, Pier Luigi ^[1]

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1. MASPEC, Parco Area delle Scienze, 37A, I-43010 Parma, (Italy)
2. Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550 (United States)

We investigated the structure and bonding of carbon atomic lines on the {beta}-SiC(001) surface, using ab initio calculations. In agreement with experiment, we find that reconstructions with sp-bonded chains are energetically favored over those with sp{sup 3}-like C bonds. However the energy difference between the two types of reconstructions is only a few meV/dimer, and for small applied compressive stress geometries with sp{sup 3}-bonded sites become favored. In addition, the formation energy of sp{sup 3}-like defects on a sp-bonded surface decreases rapidly with increasing defect concentration, pointing at stable sp{sup 3} lines perpendicular to sp dimers, consistently with experiment. A mechanism is proposed for the recently observed sp{yields}sp{sup 3} transition on carbon terminated {beta}-SiC(001) surfaces. (c) 2000 The American Physical Society.

• OSTI ID: 20217471
• Journal Information: Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 8 Vol. 62; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CARBON
CHEMICAL BONDS
DEFECTS
SILICON CARBIDES
SURFACES
THEORETICAL DATA