Hydrogenation induced deformation mode and thermal conductivity variations in graphene sheets.

Abstract: In this study, we adopt molecular dynamics simulation and first principles theory calculation to investigate the deformation modes of graphene sheets induced by patterned hydrogenation stripes, as well as thermal conductivity variation with respect to the doping density and deformation modes. We demonstrate that the deformation modes can be controlled by the hydrogenation patterning parameters. Both the doping density and morphology contribute to the thermal conductivity variation of the graphene sheet. With the control of hydrogenation patterning parameters, desired deformation modes and thermal conductivity of graphene can be achieved. [Copyright &y& Elsevier]