Thermal conductivity of defective graphene: an efficient molecular dynamics study based on graphics processing units

The exceptional thermal transport properties of graphene are affected due to the presence of various topological defects, which include single vacancy, double vacancies and Stone-Wales defects. The present article is intended to study on thermal transport properties of defective graphene by comparing the effects of topological defects on the thermal conductivity of graphene. This study developed a program for constructing defective graphene models with customizable defect concentrations and distribution types. The efficient molecular dynamics method based on graphics processing units is applied, which can achieve efficient and accurate calculation of material thermal conductivity. It is revealed that the existence of topological defects has a considerable reduce on the thermal conductivity of graphene, and the declining rate of the value get less with increasing defects concentration. At the same concentration, the weakening effect of SW defects on the thermal conductivity of graphene is evidently less than the other two defects. We also explored the effect of temperature on the thermal conductivity of graphene with different defects. These findings were discussed from the phonon perspective that elucidate the atomic level mechanisms, which provide guidance for thermal management of graphene devices.