Thermal rectification and interfacial thermal resistance in hybrid pillared-graphene and graphene: a molecular dynamics and continuum approach

Abstract

We investigate thermal rectification and thermal resistance in a hybrid pillared-graphene and graphene (PGG) system by both molecular dynamics (MD) simulation and a continuum model. First, the thermal conductivity of both pillared-graphene and graphene is calculated by employing MD simulation and Fourier’s law. Our results show that the thermal conductivity of the pillared-graphene is much smaller than that of graphene by one order of magnitude. Next, by applying positive and negative temperature gradients along the longitudinal direction of the PGG, the thermal rectification is examined. The MD results indicate that for the lengths in the range of 3686 nm, the thermal rectification remains almost constant (~3%–5%). We have also studied the phonon density of states (DOS) on both sides of the interface of PGG. The DOS curves show that there is phonon scattering at low frequencies that depends on the imposed temperature gradient direction in the system. Therefore, we can introduce the PGG as a thermal rectifier at room temperature. Furthermore, next, we also explore the temperature distribution over the PGG by using the continuum model. The results obtained from the continuum model predict the MD results, such as the temperature distribution in the upper half-layer and lower full-layer graphene, the temperature gap, and also the thermal resistance at the interface. This study could help in the design of chip coolers, and phononic devices such as thermal nanodiodes.