A molecular dynamics study on thermal conductivity of armchair graphene nanoribbon

Abstract

Following the recent studies and progress for proper characterization of thermal transport in low dimensional carbon based materials, in this paper we investigate the thermal conductivity of nanostructured armchair graphene nanoribbon (GNR). Equilibrium molecular dynamics simulations using 2nd generation Reactive Empirical Bond Order (REBO) potential has been performed to explore the dependence of thermal conductivity on temperature, length and width for armchair configured GNRs. Thermal conductivity of armchair GNRs is found to decrease monotonically with the increase of temperature. However, it has been found that, thermal conductivity increases with the increase in both length and width for armchair GNRs. Furthermore, we have analyzed the edge shape dependence of thermal conductivity for GNRs. Thermal conductivity variation for armchair GNRs depicted in this study is qualitatively similar with those of zigzag edged GNRs. But, quantitatively thermal conductivity for GNRs with armchair edges computed in this study is 30–50% smaller than its zigzag counterpart which has been further analyzed.