LAUSR

Abstract Combining both vertical and in-plane two-dimensional (2D) heterostructures opens up the possibility to create an unprecedented architecture using 2D atomic layer building blocks. The thermal transport properties of such multilayer-mixed heterostructures, critical to various applications in nanoelectronics, however, have not been thoroughly explored. Herein, we construct two configurations of multilayer in-plane graphene/hexagonal boron nitride (Gr/h-BN) heterostructures (i.e., mixed heterostructures) via weak van der Waals (vdW) interactions and systematically investigate the dependence of their interfacial thermal conductance (ITC) on the number of layers using non-equilibrium molecular dynamics (NEMD) simulations. The computational results show that the ITC of two configurations of multilayer in-plane Gr/h-BN heterostructures (MIGHHs) decrease with increasing layer number n and both saturate at n = 3. Surprisingly, we find that the MIGHH is more advantageous to interfacial thermal transport than the monolayer in-plane Gr/h-BN heterostructure, which is in strong contrast to the commonly held notion that the multilayer structures of Gr and h-BN suppress the phonon transmission. The underlying physical mechanisms for these puzzling phenomena are probed through the stress concentration factor, overlap of phonon vibrational spectra and phonon participation ratio. In particular, by changing the stacking angle of MIGHH, a higher ITC can be obtained because of the thermal rectification behavior. Furthermore, we find that the ITC in MIGHH can be well-regulated by controlling the coupling strength between layers. Our findings here are of significance for understanding the interfacial thermal transport behaviors of MIGHH, and are expected to attract extensive interest in exploring its new physics and applications.