Publication
Title
Influence of vacancy defects on the thermal stability of silicene: a reactive molecular dynamics study
Author
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).
Language
English
Source (journal)
RSC advances
Publication
2014
ISSN
2046-2069
Volume/pages
4:3(2014), p. 1133-1137
ISI
000327868400015
Full text (Publisher's DOI)
UAntwerpen
Faculty/Department
Research group
Project info
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 15.01.2014
Last edited 20.11.2017
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