Structural and chemical insights into thermal transport for strained functionalised graphene: a molecular dynamics study

Aim of this article was to investigate the effect of chemical functionalisation on the thermal conductivity of graphene monolayer via reverse non-equilibrium molecular dynamics simulations. Separate simulations have been performed with hydroxyl and epoxide functional groups, which forms intrinsic part of graphene oxide nanostructure. Hydroxyl and epoxide functionalization of graphene has deteriorating effect on the thermal conductivity of graphene. Functionalisation of graphene alters the local structural deformation, phonon transmittance and vibrational frequency of the graphene lattice network. Spatial distribution of hydroxyl group in conjunction with tensile strain engineering plays a significant role in tailoring the thermal conductivity of functionalised graphene. Atomistic alterations such as stable flattening, formation of atomic chains network and epoxide-to-ether chemical transformation upon stretching resulted in an enhanced thermal conductivity. This improvement in thermal conductivity could enable graphene oxide as a promising candidate for thermoelectrics and thermal rectification applications. (paper)