Scattering of flexural acoustic phonons at grain boundaries in graphene

TL;DR

This study uses molecular dynamics simulations to analyze how grain boundary structures, especially out-of-plane buckling, affect the scattering and transmission of flexural phonons in graphene, revealing the dominant role of buckling.

Contribution

It introduces a continuum mechanical model that explains phonon scattering at buckled grain boundaries in graphene, linking buckling size to phonon transmission.

Findings

Flat grain boundaries have >95% phonon transmission for wavelengths >1 nm.

Buckled boundaries significantly reduce transmission, down to 20-40%.

Out-of-plane buckling causes coupling between flexural and longitudinal phonons.

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.