Amorphous silicene - A view from molecular dynamics simulation

Vo Van Hoang, N. T. Long

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

Models of amorphous silicene (a-silicene) containing 104 atoms are obtained by cooling from the melt via molecular dynamics (MD) simulation. The evolution of various kinds of structural and thermodynamic behavior in models upon cooling from the melt is found, including total energy, radial distribution function (RDF), interatomic distance, coordination number, and ring and bond-angle distributions. We also show the buckling distribution and a 2D visualization of the atomic configurations. The diffraction pattern shows that a glass state is indeed formed in the system. The glass transition temperature of 2D silicon ( K) has a reasonable value compared to that of its 3D counterpart. Calculations show that although most atoms in a-silicene obtained at 300 K have a three-fold coordination and mainly evolve into six-fold rings, a-silicene also contains various structural defects including those not found in crystalline silicene (c-silicene) such as adatoms, clusters of small-membered rings, large-membered rings and local linear defects. The concentration of defects in a-silicene is much higher than that of the crystalline version. We find that buckling is not unique for all the atoms in the model. The strong distorted structure of a-silicene compared to that of the crystalline version may lead to physico-chemical properties, including the possibility of opening the band gap in the former compared to the zero band gap of the latter. Note that due to the fixed length being equal to buckling of 0.44 Å in the direction with the elastic reflection behavior boundary, our models are relevant for a-silicene formed in confinement between two planar simple hard walls.

Original languageEnglish
Article number195401
JournalJournal of Physics Condensed Matter
Volume28
Issue number19
DOIs
StatePublished - 13 Apr 2016
Externally publishedYes

Keywords

  • 2D amorphous materials
  • amorphous silicene
  • liquid-glass transition
  • silicene

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics

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