Atomistic simulations of structural and thermodynamic properties of bilayer graphene

Abstract

We study the structural and thermodynamic properties of bilayer graphene, a prototype two-layer membrane, by means of Monte Carlo simulations based on the empirical bond order potential LCBOPII. We present the temperature dependence of lattice parameter, bending rigidity and high temperature heat capacity as well as the correlation function of out-of-plane atomic displacements. The thermal expansion coefficient changes sign from negative to positive above $\approx 400$ K, which is lower than previously found for single layer graphene and close to the experimental value of bulk graphite. The bending rigidity is twice as large than for single layer graphene, making the out-of-plane fluctuations smaller. The crossover from correlated to uncorrelated out-of-plane fluctuations of the two carbon planes occurs for wavevectors shorter than $\approx 3$ nm${}^{-1}$

6 pages, 7 figures.

References in corpus (11)

• Biased bilayer graphene: semiconductor with a gap tunable by electric field effect
• Unconventional quantum Hall effect and Berry's phase of 2pi in bilayer graphene
• Gate-induced insulating state in bilayer graphene devices
• Ripple Texturing of Suspended Graphene Atomic Membranes
• On the roughness of single- and bi-layer graphene membranes
• Electron scattering on microscopic corrugations in graphene
• Finite temperature lattice properties of graphene beyond the quasiharmonic approximation
• The nature and strength of inter-layer binding in graphite
• Pseudospin Magnetism in Graphene
• Scaling Properties of Flexible Membranes from Atomistic Simulations: Application to Graphene
• Electron density distribution and screening in rippled graphene sheets

Cited by in corpus (32)

• Thermal Properties of Graphene, Carbon Nanotubes and Nanostructured Carbon Materials
• Determination of the Bending Rigidity of Graphene via Electrostatic Actuation of Buckled Membranes
• Thermal properties of fluorinated graphene
• Bending modes, anharmonic effects and thermal expansion coefficient in single layer and multilayer graphene
• Suppression of anharmonicities in crystalline membranes by external strain
• Phonons of graphene and graphitic materials derived from the empirical potential LCBOPII
• Graphene as a Prototype Crystalline Membrane
• Temperature dependent resistivity in bilayer graphene due to flexural phonons
• Self-Consistent Screening Approximation for Flexible Membranes: Application to Graphene
• Structure, stability and defects of single layer h-BN in comparison to graphene
• Thermal fluctuations of free standing graphene
• Dangling bonds and magnetism of grain boundaries in graphene
• Thermal rippling behavior of graphane
• Tailoring the thermal expansion of graphene via controlled defect creation
• Barriers to motion and rotation of graphene layers based on measurements of shear mode frequencies
• The edge delamination of monolayer transition metal dichalcogenides
• Quantum effects in graphene monolayers: Path-integral simulations
• Anharmonic effects in the optical and acoustic bending modes of graphene
• Lattice Expansion in Seamless Bi layer Graphene Constrictions at High Bias
• Thermodynamic properties of graphene bilayers
• Model of ripples in graphene
• Ripples in a graphene membrane coupled to Glauber spins
• Bending sound in graphene: origin and manifestation
• Phonon dispersion in two-dimensional solids from atomic probability distributions
• Thermal ripples in bilayer graphene
• Elastic properties and mechanical stability of bilayer graphene: Molecular dynamics simulations
• Misfit strain effect on the thermal expansion coefficient of graphene/MoS${}_2$ van der Waals heterostructures
• Why twisting angles are diverse in graphene Moire patterns?
• Nuclear quantum effects in graphene bilayers
• Observation of increasing bending rigidity of graphene with temperature
• Controlled healing of graphene nanopores
• Quantum effects in structural and elastic properties of graphite: Path-integral simulations