Effect of pentagon-heptagon defect on thermal transport properties in graphene nanoribbons

The thermal transport properties of graphene nanoribbons (GNRs) with pentagon-heptagon defect (PHD) are studied by using first principles calculations in combination with non-equilibrium Green's function approach. The results show that the PHD effect on thermal conduction in armchair-oriented GNR is stronger than that in zigzag-oriented GNR. The out-of-plane acoustic mode is almost reflected by the PHD at a particular frequency. When the temperature is larger than 400 K, the thermal conduction ratio is only related to the PHD's orientation, and insensitive to the width of PHD. These results will be helpful for designing high-performance thermal insulation or thermoelectric device.