Effect of hydrogenation on graphene thermal transport
G Barbarino and C Melis and L Colombo, CARBON, 80, 167-173 (2014).
We studied thermal conductivity of the three most stable hydrogenated graphene (graphane) conformers by means of non-equilibrium molecular dynamics. We estimated thermal conductivity for pristine graphene with sample length 2.1 (2.4) mu m as large as kappa = 745.4 +/- 0.3 and 819.1 +/- 0.3 W m(-1)K(-1) in the armchair and zigzag directions, respectively, in very good agreement with previous theoretical results based on the Boltzmann transport equation. In the case of the three graphane isomers we observed a dramatic kappa reduction by at least one order of magnitude with respect to pristine graphene. We elucidated this reduction in terms of different phonon density of states and mean-free path distribution between graphene and graphane. The deterioration of thermal transport upon hydrogenation in graphene, could be proposed as a way to tune thermal transport in graphene for phononic applications such as thermal diodes. (C) 2014 Elsevier Ltd. All rights reserved.
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