Ding, W., Ong, Z.-Y., An, M., Davier, B., Hu, S., Ohnishi, M., & Shiomi, J. (2024). Optimally Suppressed Phonon Tunneling in van der Waals Graphene–WS2 Heterostructure with Ultralow Thermal Conductivity. Nano Letters, 24(43), 13754–13759. https://doi.org/10.1021/acs.nanolett.4c03930
Abstract:
Van der Waals heterostructures have great potential for realizing ultimately low thermal conductivity because defectless interfaces can be constructed at a length scale smaller than the phonon wavelength, allowing modulation of coherent phonon transport. In this Letter, we demonstrate the mechanism for thermal conductivity reduction at a mode-resolved level. The graphene–WS2 heterostructure with the lowest cross-plane thermal conductivity of 0.048 W/(m·K) is identified from 16,384 candidates by combining Bayesian optimization and molecular dynamics simulations. Then, the angle-resolved phonon transmission is calculated using the mode-resolved atomistic Green’s function. The results reveal that the optimal heterostructure nearly completely terminates phonon transport with finite incident angles, owing to the reduced critical incident angle and suppression of phonon tunneling.
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Funding Info:
This research / project is supported by the Agency for Science, Technology and Research - Manufacturing, Trade and Connectivity (MTC) Programmatic Grant - Advanced Models for Additive Manufacturing (AM2)
Grant Reference no. : M22L2b0111
This research / project is supported by the Agency for Science, Technology and Research - Science and Engineering Research Council - Polymer Matrix Composites Program
Grant Reference no. : A19C9a004