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Title: Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers

Abstract

Modern society relies on high charge mobility for efficient energy production and fast information technologies. The power factor of a material—the combination of electrical conductivity and Seebeck coefficient—measures its ability to extract electrical power from temperature differences. Recent advancements in thermoelectric materials have achieved enhanced Seebeck coefficient by manipulating the electronic band structure. However, this approach generally applies at relatively low conductivities, preventing the realization of exceptionally high-power factors. In contrast, half-Heusler semiconductors have been shown to break through that barrier in a way that could not be explained. Here, we show that symmetry-protected orbital interactions can steer electron–acoustic phonon interactions towards high mobility. This high-mobility regime enables large power factors in half-Heuslers, well above the maximum measured values. We anticipate that our understanding will spark new routes to search for better thermoelectric materials, and to discover high electron mobility semiconductors for electronic and photonic applications.

Authors:
ORCiD logo [1];  [2];  [1]; ORCiD logo [1];  [3]; ORCiD logo [4];  [2];  [2];  [5];  [6];  [2]; ORCiD logo [1]
+ Show Author Affiliations
  1. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Mechanical Engineering
  2. Univ. of Houston, Houston, TX (United States). Dept. of Physics and Texas Center for Superconductivity
  3. Institut für Metallische Werkstoffe, Dresden (Germany). IFW Dresden
  4. Univ. of Houston, Houston, TX (United States). Dept. of Physics and Texas Center for Superconductivity and Dept. of Mechanical Engineering
  5. Univ. of California, Santa Barbara, CA (United States). Dept. of Mechanical Engineering
  6. Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1526317
Grant/Contract Number:  
SC0001299; FG02-09ER46577
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING

Citation Formats

Zhou, Jiawei, Zhu, Hangtian, Liu, Te -Huan, Song, Qichen, He, Ran, Mao, Jun, Liu, Zihang, Ren, Wuyang, Liao, Bolin, Singh, David J., Ren, Zhifeng, and Chen, Gang. Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers. United States: N. p., 2018. Web. doi:10.1038/s41467-018-03866-w.
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Zhou, Jiawei, Zhu, Hangtian, Liu, Te -Huan, Song, Qichen, He, Ran, Mao, Jun, Liu, Zihang, Ren, Wuyang, Liao, Bolin, Singh, David J., Ren, Zhifeng, & Chen, Gang. Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers. United States. https://doi.org/10.1038/s41467-018-03866-w
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Zhou, Jiawei, Zhu, Hangtian, Liu, Te -Huan, Song, Qichen, He, Ran, Mao, Jun, Liu, Zihang, Ren, Wuyang, Liao, Bolin, Singh, David J., Ren, Zhifeng, and Chen, Gang. Mon . "Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers". United States. https://doi.org/10.1038/s41467-018-03866-w. https://www.osti.gov/servlets/purl/1526317.
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@article{osti_1526317,
title = {Large thermoelectric power factor from crystal symmetry-protected non-bonding orbital in half-Heuslers},
author = {Zhou, Jiawei and Zhu, Hangtian and Liu, Te -Huan and Song, Qichen and He, Ran and Mao, Jun and Liu, Zihang and Ren, Wuyang and Liao, Bolin and Singh, David J. and Ren, Zhifeng and Chen, Gang},
abstractNote = {Modern society relies on high charge mobility for efficient energy production and fast information technologies. The power factor of a material—the combination of electrical conductivity and Seebeck coefficient—measures its ability to extract electrical power from temperature differences. Recent advancements in thermoelectric materials have achieved enhanced Seebeck coefficient by manipulating the electronic band structure. However, this approach generally applies at relatively low conductivities, preventing the realization of exceptionally high-power factors. In contrast, half-Heusler semiconductors have been shown to break through that barrier in a way that could not be explained. Here, we show that symmetry-protected orbital interactions can steer electron–acoustic phonon interactions towards high mobility. This high-mobility regime enables large power factors in half-Heuslers, well above the maximum measured values. We anticipate that our understanding will spark new routes to search for better thermoelectric materials, and to discover high electron mobility semiconductors for electronic and photonic applications.},
doi = {10.1038/s41467-018-03866-w},
journal = {Nature Communications},
number = 1,
volume = 9,
place = {United States},
year = {2018},
month = {4}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1038/s41467-018-03866-w
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Cited by: 30 works
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Figures / Tables:

Fig. 1 Fig. 1: Electron–phonon interaction and deformation potential. a, b Electron–phonon coupling matrix along high-symmetry lines. The coupling matrices are calculated along two different directions in the Brillouin zone for a longitudinal acoustic phonons and b optical phonons, respectively, with the initial electron state located at the conduction band edge (kXmore » = (0, 0, 2$π$/$a$), where $α$ is the lattice constant) and the final electron in the same band (intra-band coupling). The insets in a and b illustrate the lattice distortions corresponding to acoustic and optical phonons. c, d Averaged deformation potential for acoustic and optical phonons. The deformation potentials are extracted as the slopes from a, b, for the two different directions (one is parallel with kX while the other is perpendicular), defined as $Ξ$∥ and $Ξ$⟂. The deformation potential generally depends on the directional angle of the phonon state, but for simplicity we calculate averaged deformation potential defined as $\bar{Ξ}$ = $Ξ ^{1/3}_{∥}$$Ξ ^{2/3}_{⟂}$« less
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