Toward Optimal Heat Transfer of 2D–3D Heterostructures via van der Waals Binding Effects

Two-dimensional (2D) materials and their heterogeneous integration have enabled promising electronic and photonic applications. However, significant thermal challenges arise due to numerous van der Waals (vdW) interfaces limiting the dissipation of heat generated in the device. In this work, we investigate the vdW binding effect on heat transport through a MoS2-amorphous silica heterostructure. We show using atomistic simulations that the cross-plane thermal conductance starts to saturate with the increase of vdW binding energy, which is attributed to substrate-induced localized phonons. With these atomistic insights, we perform device-level heat transfer optimizations. Accordingly, we identify a regime, characterized by the coupling of in-plane and cross-plane heat transport mediated by vdW binding energy, where maximal heat dissipation in the device is achieved. These results elucidate fundamental heat transport through the vdW heterostructure and provide a pathway toward optimizing thermal management in 2D nanoscale devices.