Phase field crystal model for heterostructures

Abstract

Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to specific requirements. The wide adaptability comes with a cost of large parameter space making it hard to experimentally test all the possibilities. Instead, efficient computational modelling is needed. However, large range of relevant time and length scales related to physics of polycrystalline materials poses a challenge for computational studies. To this end, we present an efficient and flexible phase-field crystal model to describe the atomic configurations of multiple atomic species and phases coexisting in the same physical domain. We extensively benchmark the model for two-dimensional binary systems in terms of their elastic properties and phase boundary configurations and their energetics. As a concrete example, we demonstrate modelling lateral heterostructures of graphene and hexagonal boron nitride. We consider both idealized bicrystals and large-scale systems with random phase distributions. We find consistent relative elastic moduli and lattice constants, as well as realistic continuous interfaces and faceted crystal shapes. Zigzag-oriented interfaces are observed to display the lowest formation energy.

17 pages, 13 figures

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Cited by in corpus (8)

• 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
• Minimal phase-field crystal modeling of vapor-liquid-solid coexistence and transitions
• Control of phase ordering and elastic properties in phase field crystals through three-point direct correlation
• Mesoscale Field Theory for Quasicrystals
• Atomic ordering and phase separation in lateral heterostructures and multijunctions of ternary two-dimensional hexagonal materials
• Influence of dislocations in multilayer graphene stacks: A phase field crystal study
• Moiré patterns and inversion boundaries in graphene/hexagonal boron nitride bilayers