Title
Stone-Wales defects in silicene : formation, stability, and reactivity of defect sitesStone-Wales defects in silicene : formation, stability, and reactivity of defect sites
Author
Faculty/Department
Faculty of Sciences. Physics
Research group
Condensed Matter Theory
Publication type
article
Publication
Subject
Physics
Source (journal)
Physical Review B
Volume/pages
88(2013):4, p. 1-6
Article Reference
045434
ISI
000322113300007
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
During the synthesis of ultrathin materials with hexagonal lattice structure Stone-Wales (SW) type of defects are quite likely to be formed and the existence of such topological defects in the graphenelike structures results in dramatic changes of their electronic and mechanical properties. Here we investigate the formation and reactivity of such SW defects in silicene. We report the energy barrier for the formation of SW defects in freestanding (similar to 2.4 eV) and Ag(111)-supported (similar to 2.8 eV) silicene and found it to be significantly lower than in graphene (similar to 9.2 eV). Moreover, the buckled nature of silicene provides a large energy barrier for the healing of the SW defect and therefore defective silicene is stable even at high temperatures. Silicene with SW defects is semiconducting with a direct band gap of 0.02 eV and this value depends on the concentration of defects. Furthermore, nitrogen substitution in SW-defected silicene shows that the defect lattice sites are the least preferable substitution locations for the N atoms. Our findings show the easy formation of SW defects in silicene and also provide a guideline for band gap engineering in silicene-based materials through such defects.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/45db74/5368.pdf
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