摘要：Graphene based van der Waals heterostructures (vdWHs) have gained substantial interest recently due to their unique electrical and optical characteristics as well as unprecedented opportunities to explore new physics and revolutionary design of nanodevices. However, the heat conduction performance of these vdWHs holds a crucial role in deciding their functional efficiency. In-plane and out-of-plane thermal conduction phenomena in graphene/2D-SiC vdWHs were studied using reverse non-equilibrium molecular dynamics simulations and the transient pump-probe technique, respectively. At room temperature, we determined an in-plane thermal conductivity of ~ 1452 W/m-K for an infinite length graphene/2D-SiC vdWH, which is superior to any graphene based vdWHs reported yet. The out-of-plane thermal resistance of graphene → 2D-SiC and 2D-SiC → graphene was estimated to be 2.71 × 10−7 km2/W and 2.65 × 10−7 km2/W, respectively, implying the absence of the thermal rectification effect in the heterobilayer. The phonon-mediated both in-plane and out-of-plane heat transfer is clarified for this prospective heterobilayer. This study furthermore explored the impact of various interatomic potentials on the thermal conductivity of the heterobilayer. These findings are useful in explaining the heat conduction at the interfaces in graphene/2D-SiC vdWH and may provide a guideline for efficient design and regulation of their thermal characteristics.
其他摘要：Abstract Graphene based van der Waals heterostructures (vdWHs) have gained substantial interest recently due to their unique electrical and optical characteristics as well as unprecedented opportunities to explore new physics and revolutionary design of nanodevices. However, the heat conduction performance of these vdWHs holds a crucial role in deciding their functional efficiency. In-plane and out-of-plane thermal conduction phenomena in graphene/2D-SiC vdWHs were studied using reverse non-equilibrium molecular dynamics simulations and the transient pump-probe technique, respectively. At room temperature, we determined an in-plane thermal conductivity of ~ 1452 W/m-K for an infinite length graphene/2D-SiC vdWH, which is superior to any graphene based vdWHs reported yet. The out-of-plane thermal resistance of graphene → 2D-SiC and 2D-SiC → graphene was estimated to be 2.71 × 10 −7 km 2 /W and 2.65 × 10 −7 km 2 /W, respectively, implying the absence of the thermal rectification effect in the heterobilayer. The phonon-mediated both in-plane and out-of-plane heat transfer is clarified for this prospective heterobilayer. This study furthermore explored the impact of various interatomic potentials on the thermal conductivity of the heterobilayer. These findings are useful in explaining the heat conduction at the interfaces in graphene/2D-SiC vdWH and may provide a guideline for efficient design and regulation of their thermal characteristics.
