Influence of vacancy defects on the thermal stability of silicene: A reactive molecular dynamics study

G. R. Berdiyorov, F. M. Peeters

Research output: Contribution to journalArticle

44 Citations (Scopus)

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).

Original languageEnglish
Pages (from-to)1133-1137
Number of pages5
JournalRSC Advances
Volume4
Issue number3
DOIs
Publication statusPublished - 2014
Externally publishedYes

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Vacancies
Molecular dynamics
Thermodynamic stability
Defects
Atoms
Dangling bonds
Silicon
Structural properties
Hydrogen
Temperature
Computer simulation

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)

Cite this

Influence of vacancy defects on the thermal stability of silicene : A reactive molecular dynamics study. / Berdiyorov, G. R.; Peeters, F. M.

In: RSC Advances, Vol. 4, No. 3, 2014, p. 1133-1137.

Research output: Contribution to journalArticle

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