Influence of hydrogen functionalization on thermal conductivity of graphene: Nonequilibrium molecular dynamics simulations

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 sp3 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.