Thermal conductivity of fluorinated graphene: A non-equilibrium molecular dynamics study

We investigate the thermal conductivity of fluorinated graphene using molecular dynamics simulations. We find that fluorination reduces the thermal conductivity of graphene, with the amount of reduction strongly depending on both distribution and coverage of fluorination. The thermal conductivity shows a somewhat U-shaped change with coverage from 0% to 100%. At the same coverage, random fluorination results in a larger reduction in thermal conductivity than patterned fluorination, and the patterned strips oriented perpendicular to heat flux cause a stronger reduction than the strips parallel to heat flux. We also find that fluorination makes the thermal conductivity less sensitive to strain. (C) 2012 Elsevier B.V. All rights reserved.