Thermal transport of graphene-C 3 B superlattices and van der Waals heterostructures: A molecular dynamics study.

Two-dimensional (2D) materials have attracted more and more attention due to their excellent properties. In this work, we systematically explore the heat transport properties of Graphene-C 3 B (GRA-C 3 B) superlattices and van der Waals (vdW) heterostructures using molecular dynamics method. The effects of interface types and heat flow directions on the in-plane interfacial thermal resistance (ITR ip ) are analyzed. Obvious thermal rectification is detected in the more energy stable interface, GRA zigzag-C 3 B zigzag (ZZ) interface, which also has the minimum value of ITR ip . The dependence of the superlattices thermal conductivity ( k ) of the ZZ interface on the period length ( l p ) is investigated. The results show that when the l p is 3.5 nm, the k reaches a minimum value of 35.52 W m -1 K -1 , indicating a transition stage from coherent phonon transport to incoherent phonon transport. Afterwards, the effects of system size, temperature, coupling strength and vacancy defect on the out-of-plane interfacial thermal resistance (ITR op ) are evaluated. With the increase of temperature, coupling strength and vacancy defect, ITR op are found to reduce effectively due to the enhanced Umklapp phonon scattering and increased probability of energy transfer. Phonon density of states and phonon participation ratio is evaluated to reveal phonon behavior during heat transport. This work is expected to provide essential guidance for the thermal management of nanoelectronics based on 2D monolayer GRA and C 3 B.&#xD.