Temperature Dependent Thermal Conductivity of Graphene Nanoribbon (GNR) for Different Interatomic Potentials: An Equilibrium Molecular Dynamics Study

Abstract

The thermal conductivity of Graphene Nanoribbon (GNR) of size 10nm×2nm is investigated in our study for different interatomic potentials by varying the temperature in the range of 200K to 600 K. In our study, we have considered Tersoff-2010, REBO, AIREBO and Tersoff-original potentials that are widely used to model the interatomic forces present in any C-C system. The highest room temperature (RT) average thermal conductivity of GNR reported in our study using tersoff2010 potential is 1865 $Wm^{-1}K^{-1}$. To validate our simulated results, we have also calculated the phonon density of states (PDOS) for all the potentials at RT. Our calculated PDOS for Tersoff-2010 potential shows many peaks at different frequencies which mostly resembles the experimental results. Therefore, our study strengthens the application of Tersoff-2010 to model the interatomic potential for any Graphene based system. Moreover, the high thermal conductivity of GNR found in our study for all the potentials suggests the application of GNR in many electronic and optoelectronic devices.