Influence of hydrogen functionalization on thermal conductivity of graphene: Nonequilibrium molecular dynamics simulations
SK Chien and YT Yang and CK Chen, APPLIED PHYSICS LETTERS, 98, 033107 (2011).
The influence of hydrogen coverage on the thermal conductivity of typical armchair hydrogen functionalized graphene is investigated using a nonequilibrium molecular dynamics simulation. We also study the effects of easy-rotation of unsupported sp(3) bonds. We find that the system exhibits a rapid drop in thermal conductivity with hydrogen coverage, where hydrogen coverage down to as little as 2.5% of the graphene carbon atoms reduces the thermal conductivity by about 40%. The simulation results indicate that the effect is due to a reduction in the phonon mean free path. (c) 2011 American Institute of Physics. doi:10.1063/1.3543622
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