Scattering of flexural acoustic phonons at grain boundaries in graphene

Abstract

We investigate the scattering of long-wavelength flexural phonons against grain boundaries in graphene using molecular dynamics simulations. Three symmetric tilt grain boundaires are considered: one with a misorientation angle of $17.9^{\circ }$ displaying an out-of-plane buckling 1.5 nm high and 5 nm wide, one with a misorientation angle of $9.4^{\circ }$ and an out-of-plane buckling 0.6 nm high and 1.7 nm wide, and one with a misorientation angle of $32.2^{\circ }$ and no out-of-plane buckling. At the flat grain boundary, the phonon transmission exceeds 95 % for wavelengths above 1 nm. The buckled boundaries have a substantially lower transmission in this wavelength range, with a minimum transmission of 20 % for the $17.9^{\circ }$ boundary and 40 % for the $9.4^{\circ }$ boundary. At the buckled boundaries, coupling between flexural and longitudinal phonon modes is also observed. The results indicate that scattering of long-wavelength flexural phonons at grain boundaries in graphene is mainly due to out-of-plane buckling. A continuum mechanical model of the scattering process has been developed, providing a deeper understanding of the scattering process as well as a way to calculate the effect of a grain boundary on long-wavelength flexural phonons based on the buckling size.

11 pages, 14 figures

References in corpus (2)

• Topological Defects in Graphene: Dislocations and Grain Boundaries
• Effect of Grain Boundaries on Thermal Transport in Graphene

Cited by in corpus (5)

• Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models
• Bimodal grain-size scaling of thermal transport in polycrystalline graphene from large-scale molecular dynamics simulations
• Specular transmission and diffuse reflection in phonon scattering at grain boundary
• Effect of out-of-plane acoustic phonons on the thermal transport properties of graphene
• Diffraction and near-zero transmission of flexural phonons at graphene grain boundaries