Impact of Grains on Thermal Transport of Polycrystalline Graphene Nanoribbon

We have analyzed the thermal transport characteristics in polycrystalline graphene nanoribbon (GNR) employing equilibrium molecular dynamics (EMD) simulation with Adaptive Intermolecular Reactive Empirical Bond Order (AIREBO) potential. Thermal conductivity decreases with the introduction of grain boundary; in the presence of 2 grains the thermal conductivity of 10nm x 3nm polycrystalline GNR is computed to be 271.85 W/mK at room temperature. We have studied the effect of number of grains on thermal transport profile of poly GNR which decreases as more grains are introduced. Moreover, temperature dependence has been investigated in the presence of 2 and 4 grains and a decaying trend is observed. In the case of 4 grains the reduction in thermal transport is greater at low temperature. The impact of grain orientation has been studied for three different samples. Furthermore, we have also generated phonon density of states (PDOS) to support our findings.