Grain Boundary Structures and Collective Dynamics of Inversion Domains in Binary Two-Dimensional Materials

Abstract

Understanding and controlling the properties and dynamics of topological defects is a lasting challenge in the study of two-dimensional materials, and is crucial to achieve high-quality films required for technological applications. Here grain boundary structures, energies, and dynamics of binary two-dimensional materials are investigated through the development of a phase field crystal model that is parameterized to match the ordering, symmetry, energy and length scales of hexagonal boron nitride. Our studies reveal some new dislocation core structures for various symmetrically and asymmetrically tilted grain boundaries, in addition to those obtained in previous experiments and first-principles calculations. We also identify a defect-mediated growth dynamics for inversion domains governed by the collective atomic migration and defect core transformation at grain boundaries and junctions, a process that is related to inversion symmetry breaking in binary lattice.

arXiv comment5 pages, 4 figures, 1 supplemental material

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Cited by in corpus (21)

• Dislocation dynamics and crystal plasticity in the phase field crystal model
• Mesoscale model of dislocation motion and crystal plasticity
• Heat transport in pristine and polycrystalline single-layer hexagonal boron nitride
• Phase ordering, transformation, and grain growth of two-dimensional binary colloidal crystals: A phase field crystal modeling
• Simulating complex crystal structures using the phase-field crystal model
• Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations
• Mechanical relaxation and fracture of phase field crystals
• Elastic constants of stressed and unstressed materials in the phase field crystal model
• Angle-adjustable density field formulation for modeling crystalline microstructures
• Phase field crystal model for heterostructures
• Grain rotation and coupled grain boundary motion in two-dimensional binary hexagonal materials
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• Control of phase ordering and elastic properties in phase field crystals through three-point direct correlation
• Atomic ordering and phase separation in lateral heterostructures and multijunctions of ternary two-dimensional hexagonal materials
• Manipulating the wavelength of single photons in insulating van der Waals heterostructures: theory and application to bilayer hexagonal boron nitride
• Uncovering liquid-substrate fluctuation effects on crystal growth and disordered hyperuniformity of two-dimensional materials
• Healing of a Topological Scar: Coordination Defects in a Honeycomb Lattice
• Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers
• Strengthening and Weakening by Dislocations in Monolayer MoS2