Commensurate-incommensurate phase transition in bilayer graphene

Abstract

A commensurate-incommensurate phase transition in bilayer graphene is investigated in the framework of the Frenkel-Kontorova model extended to the case of two interacting chains of particles. Analytic expressions are derived to estimate the critical unit elongation of one of the graphene layers at which the transition to the incommensurate phase takes place, the length and formation energy of incommensurability defects (IDs) and the threshold force required to start relative motion of the layers on the basis of dispersion-corrected density functional theory calculations of the interlayer interaction energy as a function of the relative position of the layers. These estimates are confirmed by atomistic calculations using the DFT-D based classical potential. The possibility to measure the barriers for relative motion of graphene layers by the study of formation of IDs in bilayer graphene is discussed.

22 pages, 4 figures

References in corpus (6)

• Electric Field Effect in Atomically Thin Carbon Films
• 30 inch Roll-Based Production of High-Quality Graphene Films for Flexible Transparent Electrodes
• Self-Retracting Motion of Graphite Microflakes
• Orientational melting of two-shell carbon nanoparticles: molecular dynamics study
• Properties and nanotechnological applications of nanotubes
• Nanomechanical Properties and Phase Transitions in a Double-Walled (5,5)@(10,10) Carbon Nanotube: ab initio Calculations

Cited by in corpus (54)

• Strain Solitons and Topological Defects in Bilayer Graphene
• Lattice relaxation and energy band modulation in twisted bilayer graphenes
• Novel effects of strains in graphene and other two dimensional materials
• Electronic Structure Theory of Weakly Interacting Bilayers
• Structural and electronic transformation in low-angle twisted bilayer graphene
• Moiré phonons in the twisted bilayer graphene
• Continuum model for relaxed twisted bilayer graphenes and moiré electron-phonon interaction
• Superlubricity - a new perspective on an established paradigm
• Superlubricity through graphene multilayers between Ni(111) surfaces
• Elastic constants of graphene: Comparison of empirical potentials and DFT calculations
• Electronic transmission through AB-BA domain boundary in bilayer graphene
• Moiré-pattern fluctuations and electron-phason coupling in twisted bilayer graphene
• Electromechanical Oscillations in Bilayer Graphene
• Perfect one-dimensional chiral states in biased twisted bilayer graphene
• Barriers to motion and rotation of graphene layers based on measurements of shear mode frequencies
• Torsional Periodic Lattice Distortions and Diffraction of Twisted 2D Materials
• Dislocations in stacking and commensurate-incommensurate phase transition in bilayer graphene and hexagonal boron nitride
• Interlayer interaction and related properties of bilayer hexagonal boron nitride: ab initio study
• Stacking, Strain, & Twist in 2D Materials Quantified by 3D Electron Diffraction
• Is Twisted Bilayer Graphene Stable under Shear?
• Multi-scale lattice relaxation in general twisted trilayer graphenes
• Recent Developments in Fractional Chern Insulators
• Commensurate-incommensurate phase transition and a network of domain walls in bilayer graphene with a biaxially stretched layer
• Theory of polar domains in moiré heterostructures
• Stacking in incommensurate graphene/hexagonal-boron-nitride heterostructures based on ab initio study of interlayer interaction
• Atomic-scale defects restricting structural superlubricity: Ab initio study study on the example of the twisted graphene bilayer
• Stacking transition in bilayer graphene caused by thermally activated rotation
• AA stacking, tribological and electronic properties of double-layer graphene with krypton spacer
• Energetics and Structure of Domain Wall Networks in Minimally Twisted Bilayer Graphene under Strain
• Moiré phonons and impact of electronic symmetry breaking in twisted trilayer graphene
• Two phases with different domain wall networks and a reentrant phase transition in bilayer graphene under strain
• Layer-dependent electromechanical response in twisted graphene moiré superlattices
• Stacking Textures and Singularities in Bilayer Graphene
• Universal description of potential energy surface of interlayer interaction in two-dimensional materials by first spatial Fourier harmonics
• Stacking-dependent energetics and electronic structure of ultrathin polymorphic V${}_2$VI${}_3$ topological insulator nanofilms
• Structure, energetic and tribological properties, and possible applications in NEMS of argon-separated double-layer graphene
• Dislocations in twistronic heterostructures
• Non-chiral one-dimensional states propagating inside AB/BA domain walls in bilayer graphene
• Edge stacking dislocations in two-dimensional bilayers with a small lattice mismatch
• Floquet Fractional Chern Insulators and Competing Phases in Twisted Bilayer Graphene
• Low-temperature thermal transport in moiré superlattices
• Interlayer interaction, shear vibrational mode, and tribological properties of two-dimensional bilayers with a commensurate moiré pattern
• Optical Properties of Graphene in Magnetic and Electric fields
• Magnetic and electronic properties of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains
• Phonon Linewidths in Twisted Bilayer Graphene near Magic Angle
• Restriction of macroscopic structural superlubricity due to structure relaxation by the example of twisted graphene bilayer
• Merged Four Dirac Points at the Critical Interlayer Distance in Commensurately Twisted Bilayer Graphene: the Origin of the Zero Velocity
• Electrically tunable stacking domains and ferroelectricity in moiré superlattices
• Low-Energy Electron Microscopy contrast of stacking boundaries: comparing twisted few-layer graphene and strained epitaxial graphene on silicon carbide
• Relaxation and Its Effects on Electronic Structure in Twisted Systems: An Analytical Perspective
• Robust structural superlubricity of twisted graphene bilayer and domain walls between commensurate moiré pattern domains from first-principles calculations
• Chiral and Clock phases in Twisted Dipolar Clusters
• Selective Kondo screening and strange metallicity by sliding Dirac semimetals
• A survey of interlayer interaction models for graphene and other 2D materials