Thermal conductivity of graphene/graphane/graphene heterostructure nanoribbons: Non-equilibrium molecular dynamics simulations

Abstract We investigate thermal conductivity of graphene/graphane/graphene heterostructure nanoribbons, which are constructed by substituting graphane nanoribbons into middle part of the armchair graphene nanoribbons, using non-equilibrium molecular dynamics. Effects of hydrogen atoms in middle graphane nanoribbons, H-termination on edge, width, and H coverage on thermal conductivity of the heterostructure nanoribbons were clarified. The thermal conductivity of the heterostructure nanoribbons are at least one order less than that of graphene nanoribbons. Reduction of thermal conductivity decreases, as width of the heterostructure nanoribbons and adsorption width increase. Reduction of thermal conductivity in graphene by hydrogen-functionalization can be used to control the thermal transportation properties. The graphene/graphane/graphene heterostructure nanoribbons may be candidate for high merit of figure thermoelectric conversion material with low thermal conductivity and high electric conductivity.