Origins of Giant Anisotropic Phonon Heat Transfer in True-1D van der Waals Material

J Ma and Z Chang and L Yang and Y Xia and B Jiang and XL Zhang and DW Tang, ADVANCED FUNCTIONAL MATERIALS, 34 (2024).

DOI: 10.1002/adfm.202409389

Thermal rectification devices, which facilitate preferential heat flow in a singular direction, stands as pivotal tools in the realization of solid-state thermal circuits. 1D atomic chains, exhibit heightened thermal rectification efficiency owing to their exceptional directional heat conduction properties. These will find widespread utility in many applications, encompassing areas such as cooling, energy harvesting, and thermal isolation systems. However, unlike quasi-1D materials, the intrinsic anisotropic heat transport in true-1D atomic chains is yet to be systematically studied. Herein, the origins of the anisotropic heat transfer in three representative 1D structures (TaSe3 and BaTiS3 marked as quasi-1D, MoI3 labeled as true-1D) is first investigated by integrating a first-principles density functional theory-based framework of two-channel heat conduction model. In contrast to quasi-1D, MoI3 exhibits a giant anisotropy of lattice thermal conductivity (kappa L) in chain- and cross chain-directions with a high ratio up to approximate to 20, which far exceeds the previous report for HfTe5 and ZrTe5. Such unique heat transfer reveals comprehensively by charge-sharing and transferred charges, p--d orbital hybridization and Young's modulus changes, induces an exceptionally large anisotropy. This study presents a high-performance implementation of thermal rectification designed to regulate directional heat current, demonstrating its potential applicability in solid-state thermal circuits. The concurrent realization of remarkable anisotropy and ultralow interchain lattice thermal conductivity in true-1D vdW MoI3 lays the groundwork for the design of materials tailored for next-generation directional thermal rectification diode. image

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