AbstractThermal rectification devices, which facilitate preferential heat flow in a singular direction, stands as pivotal tools in the realization of solidâstate 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 quasiâ1D materials, the intrinsic anisotropic heat transport in trueâ1D 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 quasiâ1D, MoI3 labeled as trueâ1D) is first investigated by integrating a firstâprinciples density functional theoryâbased framework of twoâchannel heat conduction model. In contrast to quasiâ1D, MoI3 exhibits a giant anisotropy of lattice thermal conductivity (ÎșL) in chainâ and cross chainâdirections with a high ratio up to â20, which far exceeds the previous report for HfTe5 and ZrTe5. Such unique heat transfer reveals comprehensively by chargeâsharing and transferred charges, pââd orbital hybridization and Young's modulus changes, induces an exceptionally large anisotropy. This study presents a highâperformance implementation of thermal rectification designed to regulate directional heat current, demonstrating its potential applicability in solidâstate thermal circuits.
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