Establishing the carrier scattering phase diagram for ZrNiSn-based half-Heusler thermoelectric materials

Qingyong Ren, Chenguang Fu (), Qinyi Qiu, Shengnan Dai, Zheyuan Liu, Takatsugu Masuda, Shinichiro Asai, Masato Hagihala, Sanghyun Lee, Shuki Torri, Takashi Kamiyama, Lunhua He, Xin Tong, Claudia Felser, David J. Singh, Tiejun Zhu, Jiong Yang () and Jie Ma ()
Additional contact information
Qingyong Ren: Shanghai Jiao Tong University
Chenguang Fu: Max Planck Institute for Chemical Physics of Solids
Qinyi Qiu: Zhejiang University
Shengnan Dai: Shanghai University
Zheyuan Liu: Shanghai Jiao Tong University
Takatsugu Masuda: University of Tokyo
Shinichiro Asai: University of Tokyo
Masato Hagihala: Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK)
Sanghyun Lee: Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK)
Shuki Torri: Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK)
Takashi Kamiyama: Institute of Materials Structure Science, High Energy Accelerator Research Organization (KEK)
Lunhua He: Institute of Physics, Chinese Academy of Sciences
Xin Tong: Spallation Neutron Source Science Center
Claudia Felser: Max Planck Institute for Chemical Physics of Solids
David J. Singh: University of Missouri-Columbia
Tiejun Zhu: Zhejiang University
Jiong Yang: Shanghai University
Jie Ma: Shanghai Jiao Tong University

Nature Communications, 2020, vol. 11, issue 1, 1-9

Abstract: Abstract Chemical doping is one of the most important strategies for tuning electrical properties of semiconductors, particularly thermoelectric materials. Generally, the main role of chemical doping lies in optimizing the carrier concentration, but there can potentially be other important effects. Here, we show that chemical doping plays multiple roles for both electron and phonon transport properties in half-Heusler thermoelectric materials. With ZrNiSn-based half-Heusler materials as an example, we use high-quality single and polycrystalline crystals, various probes, including electrical transport measurements, inelastic neutron scattering measurement, and first-principles calculations, to investigate the underlying electron-phonon interaction. We find that chemical doping brings strong screening effects to ionized impurities, grain boundary, and polar optical phonon scattering, but has negligible influence on lattice thermal conductivity. Furthermore, it is possible to establish a carrier scattering phase diagram, which can be used to select reasonable strategies for optimization of the thermoelectric performance.

Date: 2020
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DOI: 10.1038/s41467-020-16913-2

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