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Despite the uniquely high thermal conductivity of graphene is well known, theexploitation of graphene into thermally conductive nanomaterials and devices islimited by the inefficiency of thermal contacts between the individualnanosheets. A fascinating yet experimentally challenging route to enhancethermal conductance at contacts between graphene nanosheets is throughmolecular junctions, allowing covalently connecting nanosheets otherwiseinteracting only via weak Van der Waals forces. Beside the bare existence ofcovalent connections, the choice of molecular structures to be used as thermaljunctions should be guided by their vibrational properties, in terms of phonontransfer through the molecular junction. In this paper, density functionaltight-binding combined with Green functions formalism was applied for thecalculation of thermal conductance and phonon spectra of several differentaliphatic and aromatic molecular junctions between graphene nanosheets. Effectof molecular junction length, conformation, and aromaticity were studied indetail and correlated with phonon tunnelling spectra. The theoretical insightprovided by this work can guide future experimental studies to select suitablemolecular junctions in order to enhance the thermal transport by suppressingthe interfacial thermal resistances, particularly attractive for varioussystems, including graphene nanopapers and graphene polymer nanocomposites, aswell as related devices. In a broader view, the possibility to design molecularjunctions to control phonon transport currently appears as an efficient way toproduce phononic devices and controlling heat management in nanostructures.

Thermal bridging of graphene nanosheets via covalent molecular junctions. a Non-Equilibrium Green Functions Density Functional Tight-Binding study