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| Author | Berdiyorov, G.R.; Peeters, F.M. | ||||
| Title | Influence of vacancy defects on the thermal stability of silicene: a reactive molecular dynamics study | Type | A1 Journal article | ||
Year  |
2014 | Publication | RSC advances | Abbreviated Journal | Rsc Adv |
| Volume | 4 | Issue | 3 | Pages | 1133-1137 |
| Keywords | A1 Journal article; Condensed Matter Theory (CMT) | ||||
| 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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| Language | Wos | 000327868400015 | Publication Date | 2013-11-06 | |
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| ISSN | 2046-2069; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 3.108 | Times cited | 62 | Open Access | |
| Notes | ; This work was supported by the Flemish Science Foundation (FWO-Vl) and the Methusalem Foundation of the Flemish Government. The authors are grateful to Prof. Adri van Duin for his support with the ReaxFF force field. ; | Approved | Most recent IF: 3.108; 2014 IF: 3.840 | ||
| Call Number | UA @ lucian @ c:irua:112829 | Serial | 1658 | ||
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