Phonon Thermal Transport in Silicene/Graphene Heterobilayer Nanostructures: Effect of Interlayer Interactions

Abstract

Heterostructuring, as a promising route to optimize the physical properties of 2D materials, has attracted great attention from the academic community. In this paper, we investigated the room-temperature in-plane and cross-plane phonon thermal transport in silicene/graphene van der Waals (vdW) heterostructures using molecular dynamics simulations. Our simulation results demonstrated that heat current along the graphene layer is remarkably larger than that along the silicene layer, which suggests that graphene dominates the thermal transport in silicene/graphene heterostructures. The in-plane phonon thermal conductivity of the silicene/graphene heterostructures could be a compromise between monolayer graphene and monolayer silicene. Heterostructuring can remarkably reduce the in-plane thermal conductivity of the graphene layer but increase the in-plane thermal conductivity of the silicene layer in heterobilayers compared with the freestanding monolayer counterparts because of their different structures. We also simulated the interlayer interaction strength effect on the in-plane phonon thermal conductivity and cross-plane interfacial thermal resistance of silicene/graphene heterostructures. Total in-plane phonon thermal conductivity and interfacial thermal resistance both decrease with the increase in the interlayer interaction strength in the silicene/graphene heterobilayers. In addition, the calculated interfacial thermal resistance shows the effect of the thermal transport direction across the interface. This study provides a useful reference for the thermal management regulation of 2D vdW heterostructures.

Effects of Structure Defects on Thermal Transport at the Graphene–Water Interface

“…The mechanism of decreasing ITR is associated with the stronger interaction at the interface. [ 43 ]…”

“…The mechanism of decreasing ITR is associated with the stronger interaction at the interface. [43] Our previous studies have shown that temperature is a key factor affecting the heat dissipation efficiency of microchannels, therefore the trend of ITR with temperature at a defect concentration of 3% are investigated. As shown in Figure 6, the ITRs between graphene and water show a nonmonotonic decreasing trend as the temperature increases.…”

Enhancing the Mechanical Stability of 2D Fullerene with a Graphene Substrate and Encapsulation

“…Carbon-based materials have garnered significant attention due to their versatile and promising applications, in particular, extensive research has focused on the exploration of two-dimensional (2D) carbon materials [ 1 , 2 , 3 ]. The excellent mechanical properties have been widely studied in many aspects, for example, the tensile strength on monolayer and bilayer graphene, the defect influence, the magic angle graphene and the phase transition induced by strain [ 4 , 5 , 6 , 7 , 8 , 9 , 10 , 11 , 12 , 13 , 14 , 15 , 16 , 17 , 18 , 19 , 20 , 21 , 22 , 23 , 24 , 25 ]. On the other hand, the fullerene system is one of the prominent candidates for future electronic applications as recently proposed in [ 26 ].…”

Phonon Thermal Transport at Interfaces of a Graphene/Vertically Aligned Carbon Nanotubes/Hexagonal Boron Nitride Sandwiched Heterostructure

“…Our previous theoretical study also found that enhanced interlayer coupling is conducive to reducing the interlayer ITR of a Gr/silicene vdW heterostructure. [15] Therefore, research of tunable phonon thermal transport in Gr/hBN heterostructures is a key scientific issue for Gr/hBN heterostructure applications. [5] Although the above-mentioned studies have advanced our understanding of thermal transport in Gr/hBN vdW heterostructures, ITR in heterostructures containing both strong covalent bonds and weak vdW interactions has yet to be further explored.…”

“…We reported our previous work that ITR decreases with increase in the interface coupling strength in vdW heterostructures. [15] Compared with vdW bonding, the covalent bonding in Gr-based thermal interface materials can significantly reduce the thermal contact resistance. This indicates that stronger interatomic interactions are more effective for phonon transport across the interfaces.…”