Record-Low and Anisotropic Thermal Conductivity of a Quasi-One-Dimensional Bulk ZrTe₅ Single Crystal

Zirconium pentatelluride (ZrTe5) has recently attracted renewed interest owing to many of its newly discovered extraordinary physical properties, such as 2D and 3D topological-insulator behavior, pressure-induced superconductivity, Weyl semimetal behavior, Zeeman splitting, and resistivity anomaly. The quasi-one-dimensional structure of single-crystal ZrTe5 also promises large anisotropy in its thermal properties, which have not yet been studied. In this work, via time-domain thermoreflectance measurements, ZrTe5 single crystals are discovered to possess a record-low thermal conductivity along the b-axis (through-plane), as small as 0.33 ± 0.03 W m–1 K–1 at room temperature. This ultralow b-axis thermal conductivity is 12 times smaller than its a-axis thermal conductivity (4 ± 1 W m–1 K–1) owing to the material’s asymmetrical crystalline structure. First-principles calculations are further conducted to reveal the physical origins of the ultralow b-axis thermal conductivity, which can be attributed to: (1) the resonant bonding and strong lattice anharmonicity induced by electron lone pairs, (2) the weak interlayer van der Waals interactions, and (3) the heavy mass of Te atoms, which results in low phonon group velocity. This work sheds light on the design and engineering of high-efficiency thermal insulators for applications such as thermal barrier coatings, thermoelectrics, thermal energy storage, and thermal management.