Scattering of flexural acoustic phonons at grain boundaries in graphene

Artikel i vetenskaplig tidskrift, 2014

We investigate the scattering of long-wavelength flexural phonons against grain boundaries in graphene using molecular dynamics simulations. Three symmetric tilt grain boundaries are considered: one with a misorientation angle of 17.9 degrees displaying an out-of-plane buckling 1.5 nm high and 5 nm wide, one with a misorientation angle of 9.4 degrees and an out-of-plane buckling 0.6 nm high and 1.7 nm wide, and one with a misorientation angle of 32.2 degrees 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 degrees boundary and 40% for the 9.4 degrees 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.