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

Jie Zhu, Tianli Feng, Scott Mills, Peipei Wang, Xuewang Wu, Liyuan Zhang, Sokrates T. Pantelides, Xu Du, Xiaojia Wang

Research output: Contribution to journalArticlepeer-review

30 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)40740-40747
Number of pages8
JournalACS Applied Materials and Interfaces
Issue number47
StatePublished - Nov 28 2018

Bibliographical note

Funding Information:
This work was supported by the National Science Foundation (NSF) through the University of Minnesota MRSEC under Award number DMR-1420013 and partially by the Legislative-Citizen Commission on Minnesota Resources and the Institute on the Environment. X.W. thanks the support from NSF (1804840). J.Z. would like to thank the support from the National Natural Science Foundation of China (grant no. 51336009). Work at Vanderbilt (T.L.F., S.T.P.) was supported in part by the Department of Energy grant DE-FG0209ER46554 and by the McMinn Endowment. Computations at Vanderbilt University and ORNL were performed at the National Energy Research Scientific Computing Center (NERSC), a Department of Energy, Office of Science, User Facility funded through contract no. DE-AC02-05CH11231. Computations also used the Extreme Science and Engineering Discovery Environment (XSEDE). X.D. and L.Z. acknowledge support from Guangdong Innovative and Entrepreneurial Research Team Program (no. 2016ZT06D348) and Shenzhen Fundamental subject research program (JCYJ20170817110751776) and free exploration (JCYJ20170307105434022). X.D. would also like to acknowledge Philip Allen for insightful discussions, and Fernando Camino for the help in characterizing the cross sections of the ZrTe5 crystals. This research used resources of the Center for Functional Nanomaterials, which is a US DOE Office of Science Facility, at Brookhaven National Laboratory under contract no. DE-SC0012704.


  • anisotropic thermal transport
  • first-principles calculation
  • quasi-one-dimensional material
  • time-domain thermoreflectance
  • ultralow thermal conductivity

MRSEC Support

  • Partial

PubMed: MeSH publication types

  • Journal Article


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