Determining porosity effect on the thermal conductivity of single-layer graphene using a molecular dynamics simulation

Abstract

We investigated the effect of porosity on the thermal conductivity of armchair and zigzag nanoporous graphene (NPG) by using a nonequilibrium molecular dynamics approach. The thermal conductivity values of the NPG were calculated for porosities of P = 0%, 3.6%, 6.6%, 14.7%, and 24.7% at different temperatures. The simulation revealed that the thermal conductivity of armchair graphene with P = 0% is larger than that of zigzag graphene at 100 K. However, the trend is reversed for the other cases of graphene with pores. In addition, a steep decrease in the thermal conductivity of both types of NPG with a lower porosity is evident at 300 K. Thermal conductivity decreases slowly for a higher porosity. The results are important for understanding nanopore scattering in two-dimensional systems and for practical applications of NPGs in thermal management.