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

Wuyang Ren, Wenhua Xue, Shuping Guo, Ran He, Liangzi Deng, Shaowei Song, Andrei Sotnikov, Kornelius Nielsch, Jeroen Brink, Guanhui Gao, Shuo Chen, Yimo Han, Jiang Wu, Ching-Wu Chu, Zhiming Wang (), Yumei Wang () and Zhifeng Ren ()
Additional contact information
Wuyang Ren: University of Electronic Science and Technology of China
Wenhua Xue: Chinese Academy of Science
Shuping Guo: Leibniz Institute for Solid State and Materials Research
Ran He: Leibniz Institute for Solid State and Materials Research
Liangzi Deng: Department of Physics and Texas Center for Superconductivity at the University of Houston (TcSUH)
Shaowei Song: Department of Physics and Texas Center for Superconductivity at the University of Houston (TcSUH)
Andrei Sotnikov: Leibniz Institute for Solid State and Materials Research
Kornelius Nielsch: Leibniz Institute for Solid State and Materials Research
Jeroen Brink: Leibniz Institute for Solid State and Materials Research
Guanhui Gao: Rice University
Shuo Chen: Department of Physics and Texas Center for Superconductivity at the University of Houston (TcSUH)
Yimo Han: Rice University
Jiang Wu: University of Electronic Science and Technology of China
Ching-Wu Chu: Department of Physics and Texas Center for Superconductivity at the University of Houston (TcSUH)
Zhiming Wang: University of Electronic Science and Technology of China
Yumei Wang: Chinese Academy of Science
Zhifeng Ren: Department of Physics and Texas Center for Superconductivity at the University of Houston (TcSUH)

Nature Communications, 2023, vol. 14, issue 1, 1-10

Abstract: 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.

Date: 2023
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DOI: 10.1038/s41467-023-40492-7

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