Thermal Transport in Armchair Graphene Nanoribbon Using Equilibrium Molecular Dynamics Simulation

The thermal transport property of armchair graphene nanoribbons (GNRs) is studied employing equilibrium molecular dynamics (EMD) simulation based on Green-Kubo (GK) method with optimized Tersoff interatomic potential and original Tersoff potential. The calculated room temperature thermal conductivity of 10 nmx3 nm armchair graphene nanoribbon is similar to 1300 W/m-K. Our study comprises of the impact of temperature and width on thermal conductivity of armchair GNRs. The investigation shows a decreasing trend of the thermal conductivity with the increase of temperature. Corresponding phonon density of states (PDOS) curves show red shift at elevated temperatures. Thermal conductivity is found to increase with the increasing width of GNRs. Total acoustic PDOS at different sample width showed presence of higher energy phonons at wider GNRs. A comparative study shows that original Tersoff Potential underestimates thermal conductivity than those with optimized Tersoff interatomic potential. Such study would provide a detail insight of thermal transport in graphene nanoribbons.