Title
Influence of vacancy defects on the thermal stability of silicene: a reactive molecular dynamics study Influence of vacancy defects on the thermal stability of silicene: a reactive molecular dynamics study
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
Subject
Chemistry
Source (journal)
RSC advances
Volume/pages
4(2014) :3 , p. 1133-1137
ISSN
2046-2069
ISI
000327868400015
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The effect of vacancy defects on the structural properties and the thermal stability of free standing silicene - a buckled structure of hexagonally arranged silicon atoms - is studied using reactive molecular dynamics simulations. Pristine silicene is found to be stable up to 1500 K, above which the system transits to a three-dimensional amorphous configuration. Vacancy defects result in local structural changes in the system and considerably reduce the thermal stability of silicene: depending on the size of the vacancy defect, the critical temperature decreases by more than 30%. However, the system is still found to be stable well above room temperature within our simulation time of 500 ps. We found that the, stability of silicene can be increased by saturating the dangling bonds at the defect edges by foreign atoms (e.g., hydrogen).
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