Temperature and interlayer coupling induced thermal transport across graphene/2D-SiC van der Waals heterostructure

Abstract

Graphene based two-dimensional (2D) van der Waals (vdW) materials have attracted enormous attention because of their extraordinary physical properties. In this study, we explore the temperature and interlayer coupling induced thermal transport across the graphene/2D-SiC vdW interface using non-equilibrium molecular dynamics and transient pump probe methods. We find that the in-plane thermal conductivity κ deviates slightly from the 1/T law at high temperatures. A tunable κ is found with the variation of the interlayer coupling strength χ. The interlayer thermal resistance R across graphene/2D-SiC interface reaches 2.71 $$\times$$ × 10–7$${\text{Km}}^{2} /{\text{W}}$$ Km 2 / W at room temperature and χ = 1, and it reduces steadily with the elevation of system temperature and χ, demonstrating around 41% and 56% reduction with increasing temperature to 700 K and a χ of 25, respectively. We also elucidate the heat transport mechanism by estimating the in-plane and out-of-plane phonon modes. Higher phonon propagation possibility and Umklapp scattering across the interface at high temperatures and increased χ lead to the significant reduction of R. This work unveils the mechanism of heat transfer and interface thermal conductance engineering across the graphene/2D-SiC vdW heterostructure.

Efficient modulation of thermal transport in two-dimensional materials for thermal management in device applications

“…There are many studies that focus on the thermal transport of graphene/h-BN and graphene/silicene related heterostructures by using MD simulations [199][200][201] and the AGF method. 202 When heat flux is applied to the heterostructures, there is an obvious temperature jump at the interface with adequate relaxation after the system reaches a non-equilibrium steady state, 203,204 as shown in Fig. 7(b).…”

Engineering Heat Transport Across Epitaxial Lattice-Mismatched van der Waals Heterointerfaces

“…The similar values of R tot in graphene/PdSe 2 indicate strong ballistic thermal transport taking into account the variations of both R int (see Figure S9) and R film with thickness as we show later on. We note that cross-plane ballistic transport in graphene/PdSe 2 is favorable since SiC/graphene interfaces exhibit excellent interfacial coupling and superior cross-plane thermal conductance, 47,48 which reduce interfacial phonon scattering. Similarly, crossplane ballistic or quasi-ballistic thermal transport has been found in graphene, 49 MoS 2 , 44 and PtSe 2 34 thin films.…”

Growth mechanisms of monolayer hexagonal boron nitride (h-BN) on metal surfaces: theoretical perspectives

“…In the last decade, several scientific breakthroughs have been made in two-dimensional (2D) materials, 1–5 including graphene, 6–19 hexagonal boron nitride ( h -BN), 20–48 transition-metal dichalcogenides (TMDCs), 49–66 layered double hydroxides (LDHs), 67–74 metal–organic frameworks (MOFs), 75–79 black phosphorus (BP), 80–87 and so many others. 88–116 In particular, 2D h -BN, a geometrical analogue to graphene, is extensively studied due to its distinctive chemical and physical features. Despite the possibility that the lattice characteristics of h -BN are identical to those of carbon, the distinct constituent components give it highly diverse physical properties.…”