Molecular dynamics study on the thermal conductivity and thermal rectification in graphene with geometric variations of doped boron

Thermal conductivity and thermal rectification of graphene with geometric variations have been investigated by using classical non-equilibrium molecular dynamics simulation, and analyzed theoretically the cause of the changes of thermal conductivity and thermal rectification. Two different structural models, triangular single-boron-doped graphene (SBDG) and parallel various-boron-doped graphene (VBDG), were considered. The results indicated that the thermal conductivities of two different models are about 54–63% lower than pristine graphene. And it was also found that the structure of parallel various-boron-doped graphene is inhibited more strongly on the heat transfer than that of triangular single-boron-doped graphene. The reduction in the thermal conductivities of two different models gradually decreases as the temperature rises. The thermal conductivities of triangular boron-doped graphene have a large difference in both directions, and the thermal rectification of this structure shows the downward trend with increasing temperature. However, the thermal conductivities of parallel various-boron-doped graphene are similar in both directions, and the thermal rectification effect is not obvious in this structure. The phenomenon of thermal rectification exits in SBDG. It implies that the SBDG might be a potential promising structure for thermal rectifier by controlling the boron-doped model