Interfacial Thermal Resistance and Thermal Rectification in Graphene with Geometric Variations of Doped Nitrogen: A Molecular Dynamics Study

Using classical non-equilibrium molecular dynamics simulations (NEMD), the interfacial thermal resistance and thermal rectification of nitrogen-doped zigzag graphene (NDZG) are investigated. Two different structural models about nitrogen-doped graphene are constructed. It is found that the interfacial thermal resistance at the location of nitrogen-doping causes severe reduction in thermal conductivity of the NDZG. Thermal rectification of the triangular single-nitrogen-doped graphene (SNDG) decreases with increasing temperature. However, thermal rectification is not detected in the parallel various–nitrogen-doped graphene (VNDG). These results suggest that SNDG might be a promising structure for thermal device.