Vacancy-mediated anomalous phononic and electronic transport in defective half-Heusler ZrNiBi

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Wuyang Ren - , University of Electronic Science and Technology of China, University of Houston (Author)
  • Wenhua Xue - , CAS - Institute of Physics (Author)
  • Shuping Guo - , Leibniz Institute for Solid State and Materials Research Dresden (Author)
  • Ran He - , Leibniz Institute for Solid State and Materials Research Dresden (Author)
  • Liangzi Deng - , University of Houston (Author)
  • Shaowei Song - , University of Houston (Author)
  • Andrei Sotnikov - , Leibniz Institute for Solid State and Materials Research Dresden (Author)
  • Kornelius Nielsch - , Chair of Metallic Materials and Metal Physics, Leibniz Institute for Solid State and Materials Research Dresden (Author)
  • Jeroen van den Brink - , Clusters of Excellence ct.qmat: Complexity and Topology in Quantum Matter, Chair of Solid State Theory, Leibniz Institute for Solid State and Materials Research Dresden (Author)
  • Guanhui Gao - , Rice University (Author)
  • Shuo Chen - , University of Houston (Author)
  • Yimo Han - , Rice University (Author)
  • Jiang Wu - , University of Electronic Science and Technology of China (Author)
  • Ching Wu Chu - , University of Houston (Author)
  • Zhiming Wang - , University of Electronic Science and Technology of China (Author)
  • Yumei Wang - , CAS - Institute of Physics (Author)
  • Zhifeng Ren - , University of Houston (Author)

Abstract

Studies of vacancy-mediated anomalous transport properties have flourished in diverse fields since these properties endow solid materials with fascinating photoelectric, ferroelectric, and spin-electric behaviors. Although phononic and electronic transport underpin the physical origin of thermoelectrics, vacancy has only played a stereotyped role as a scattering center. Here we reveal the multifunctionality of vacancy in tailoring the transport properties of an emerging thermoelectric material, defective n-type ZrNiBi. The phonon kinetic process is mediated in both propagating velocity and relaxation time: vacancy-induced local soft bonds lower the phonon velocity while acoustic-optical phonon coupling, anisotropic vibrations, and point-defect scattering induced by vacancy shorten the relaxation time. Consequently, defective ZrNiBi exhibits the lowest lattice thermal conductivity among the half-Heusler family. In addition, a vacancy-induced flat band features prominently in its electronic band structure, which is not only desirable for electron-sufficient thermoelectric materials but also interesting for driving other novel physical phenomena. Finally, better thermoelectric performance is established in a ZrNiBi-based compound. Our findings not only demonstrate a promising thermoelectric material but also promote the fascinating vacancy-mediated anomalous transport properties for multidisciplinary explorations.

Details

Original languageEnglish
Article number4722
JournalNature communications
Volume14
Issue number1
Publication statusPublished - Dec 2023
Peer-reviewedYes

External IDs

PubMed 37543679