Stoichiometric defects in silicon carbide

Liao, Ting, Bedoya-Martinez, Olga Natalia and Roma, Guido (2010) Stoichiometric defects in silicon carbide. Journal of Physical Chemistry C, 114 51: 22691-22696. doi:10.1021/jp107372w

Author Liao, Ting
Bedoya-Martinez, Olga Natalia
Roma, Guido
Title Stoichiometric defects in silicon carbide
Journal name Journal of Physical Chemistry C   Check publisher's open access policy
ISSN 1932-7447
Publication date 2010-12-30
Sub-type Article (original research)
DOI 10.1021/jp107372w
Open Access Status Not yet assessed
Volume 114
Issue 51
Start page 22691
End page 22696
Total pages 6
Place of publication Washington, DC, United States
Publisher American Chemical Society
Language eng
Abstract Defect structures showing odd-membered rings are known features of several tetrahedral semiconductors as well as carbon nanostructures; examples of them are bond defects in crystalline and amorphous silicon, Stone-Wales defects in fullerenes and carbon nanotubes, and the core structure of partial dislocations in some tetrahedral semiconductors. We investigate, using Density Functional Theory, two types of stoichiometry-conserving defects, which we call SCD and antiSCD and which are metastable structures presenting five- and seven-membered rings, both in the cubic and in the hexagonal 4H-SiC polytypes. We also investigate the annealing properties of the two mentioned variants and find that one of them (SCD) easily disappears, turning back to a normal site, while the other (antiSCD) transforms to an antisite pair, overcoming a barrier of 0.21 eV. The very short lifetimes at ambient conditions explain why those defects have not been observed up to now, but they suggest they should be observable at very low temperature, and we provide local vibrational modes to facilitate their identification.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: Centre for Theoretical and Computational Molecular Science - Publications
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