Molecular Dynamics Studies on Ballistic Thermal Resistance of Graphene Nano-Junctions* *Supported by the National Natural Science Foundation of China under Grant Nos. 51322603, 51136001, 51356001, Science Fund for Creative Research Groups (No. 51321002), the Program for New Century Excellent Talents in University, Tsinghua University Initiative Scientific Research Program, the Tsinghua National Laboratory for Information Science and Technology of China

Abstract

Ballistic thermal resistance of graphene nano-junctions is investigated using non-equilibrium molecular dynamics simulation. The simulation system is consisted of two symmetrical trapezoidal or rectangular graphene nano-ribbons (GNRs) and a connecting nanoscale constriction in between. From the simulated temperature profile, a big temperature jump resulted from the constriction is found, which is proportional to the heat current and corresponds to a local ballistic thermal resistance. Fixing the constriction width and the length of GNRs, this ballistic thermal resistance is independent of the width of the GNRs bottom layer, i.e., the convex angle. But interestingly, this thermal resistance has obvious size effect. It is inversely proportional to the constriction width and will disappear with the constriction being wider. Moreover, based on the phonon dynamics theory, a theoretical model of the ballistic thermal resistance in two-dimensional nano-systems is developed, which gives a good explanation on microcosmic level and agrees well with the simulation result quantitatively and qualitatively.