On the importance of collective excitations for thermal transport in graphene

M Gill-Comeau and LJ Lewis, APPLIED PHYSICS LETTERS, 106, 193104 (2015).

DOI: 10.1063/1.4921127

We use equilibrium molecular dynamics (MD) simulations to study heat transport in bulk single-layer graphene. Through a modal analysis of the MD trajectories employing a time-domain formulation, we find that collective excitations involving flexural acoustic (ZA) phonons, which have been neglected in the previous MD studies, actually dominate the heat flow, generating as much as 78% of the flux. These collective excitations are, however, much less significant if the atomic displacements are constrained in the lattice plane. Although relaxation is slow, we find graphene to be a regular (non-anomalous) heat conductor for sample sizes of order 40 mu m and more. (C) 2015 AIP Publishing LLC.

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