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.

5 pages, 4 figures, 1 supplemental material

References in corpus (8)

• Topological Defects in Graphene: Dislocations and Grain Boundaries
• Polycrystalline graphene and other two-dimensional materials
• Phase-field-crystal models for condensed matter dynamics on atomic length and diffusive time scales: an overview
• Cones, pringles, and grain boundary landscapes in graphene topology
• Phase-field crystal study of grain-boundary premelting
• Dislocations and Grain Boundaries in Two-Dimensional Boron Nitride
• Dense network of one-dimensional mid-gap metallic modes in monolayer MoSe2 and their spatial undulations
• Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models

Cited by in corpus (12)

• 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
• Grain rotation and coupled grain boundary motion in two-dimensional binary hexagonal materials
• Yielding and jerky plasticity of tilt grain boundaries in high-temperature graphene
• Stabilization and self-passivation of symmetrical grain boundaries by mirror symmetry breaking
• Control of phase ordering and elastic properties in phase field crystals through three-point direct correlation
• Uncovering liquid-substrate fluctuation effects on crystal growth and disordered hyperuniformity of two-dimensional materials
• Manipulating the wavelength of single photons in insulating van der Waals heterostructures: theory and application to bilayer hexagonal boron nitride
• Atomic ordering and phase separation in lateral heterostructures and multijunctions of ternary two-dimensional hexagonal materials
• Healing of a Topological Scar: Coordination Defects in a Honeycomb Lattice
• Strengthening and Weakening by Dislocations in Monolayer MoS2
• Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers