Stabilized silicene within bilayer graphene: A proposal based on molecular dynamics and density-functional tight-binding calculations

Abstract

Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile crystallographic structures that are very different from the theoretically predicted buckled phase of freestanding silicene. This calls for a different approach where silicene is stabilized using very weakly interacting surfaces. We propose here a novel route by using graphene bilayer as a scaffold. The confinement between the flat graphene layers results in a planar clustering of Si atoms with small buckling, which is energetically unfavorable in vacuum. Buckled hexagonal arrangement of Si atoms similar to free-standing silicene is observed for large clusters, which, in contrast to Si atoms on metallic surfaces, is only very weakly van der Waals coupled to the graphene layers. These clusters are found to be stable well above room temperature. Our findings, which are supported by density functional tight-binding calculations, show that intercalating bilayer graphene with Si is a favorable route to realize silicene.

to appear in Phys. Rev. B

References in corpus (8)

• The electronic properties of graphene
• Graphane: a two-dimensional hydrocarbon
• Valley-Polarized Metals and Quantum Anomalous Hall Effect in Silicene
• Electronic structure of silicon-based nanostructures
• On the electronic structure of silicene on Ag substrate: strong hybridization effects
• Realization of free-standing silicene using bilayer graphene
• Melting of graphene clusters
• Theoretical study of the stable states of small carbon clusters Cn (n = 2-10)

Cited by in corpus (12)

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• Mechanical Properties and Fracture Dynamics of Silicene Membranes
• Kinks and antikinks of buckled graphene: A testing ground for phi^4 field model
• Strain and Water Effects on the Electronic Structure and Chemical Activity of In-Plane Graphene/Silicene Heterostructure
• Snap-through transition of graphene membranes for memcapacitor applications: A combined study using MD, DFT and elasticity theory
• Evaluation of the grand-canonical partition function using Expanded Wang-Landau simulations. IV. Performance of many-body force fields and tight-binding schemes for the fluid phases of Silicon
• Scanning tunneling microscopy and Raman evidences of silicene nanosheets intercalated into graphite surface at room temperature
• Predictive coupled-cluster isomer orderings for some Si${}_n$C${}_m$ ($m,n\le 12$) clusters; A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks
• Valley polarization in graphene-silicene-graphene heterojunction
• Modeling Interlayer Interactions and Phonon Thermal Transport in Silicene Bilayer