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Title: Discovery of ZrCoBi based half Heuslers with high thermoelectric conversion efficiency

Abstract

Thermoelectric materials are capable of converting waste heat into electricity. The dimensionless figure-of-merit (ZT), as the critical measure for the material’s thermoelectric performance, plays a decisive role in the energy conversion efficiency. Half-Heusler materials, as one of the most promising candidates for thermoelectric power generation, have relatively low ZTs compared to other material systems. Here we report the discovery of p-type ZrCoBi-based half-Heuslers with a record-high ZT of ~1.42 at 973 K and a high thermoelectric conversion efficiency of ~9% at the temperature difference of ~500 K. Such an outstanding thermoelectric performance originates from its unique band structure offering a high band degeneracy (N v) of 10 in conjunction with a low thermal conductivity benefiting from the low mean sound velocity (v m ~2800 m s –1). Our work demonstrates that ZrCoBi-based half-Heuslers are promising candidates for high-temperature thermoelectric power generation.

Authors:
; ; ORCiD logo; ; ; ; ; ; ; ; ; ; ; ; ORCiD logo; ;
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) (SC-22)
OSTI Identifier:
1456255
Alternate Identifier(s):
OSTI ID: 1511491
Grant/Contract Number:  
SC0001299
Resource Type:
Published Article
Journal Name:
Nature Communications
Additional Journal Information:
Journal Name: Nature Communications Journal Volume: 9 Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United Kingdom
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY

Citation Formats

Zhu, Hangtian, He, Ran, Mao, Jun, Zhu, Qing, Li, Chunhua, Sun, Jifeng, Ren, Wuyang, Wang, Yumei, Liu, Zihang, Tang, Zhongjia, Sotnikov, Andrei, Wang, Zhiming, Broido, David, Singh, David J., Chen, Gang, Nielsch, Kornelius, and Ren, Zhifeng. Discovery of ZrCoBi based half Heuslers with high thermoelectric conversion efficiency. United Kingdom: N. p., 2018. Web. doi:10.1038/s41467-018-04958-3.
Zhu, Hangtian, He, Ran, Mao, Jun, Zhu, Qing, Li, Chunhua, Sun, Jifeng, Ren, Wuyang, Wang, Yumei, Liu, Zihang, Tang, Zhongjia, Sotnikov, Andrei, Wang, Zhiming, Broido, David, Singh, David J., Chen, Gang, Nielsch, Kornelius, & Ren, Zhifeng. Discovery of ZrCoBi based half Heuslers with high thermoelectric conversion efficiency. United Kingdom. doi:10.1038/s41467-018-04958-3.
Zhu, Hangtian, He, Ran, Mao, Jun, Zhu, Qing, Li, Chunhua, Sun, Jifeng, Ren, Wuyang, Wang, Yumei, Liu, Zihang, Tang, Zhongjia, Sotnikov, Andrei, Wang, Zhiming, Broido, David, Singh, David J., Chen, Gang, Nielsch, Kornelius, and Ren, Zhifeng. Wed . "Discovery of ZrCoBi based half Heuslers with high thermoelectric conversion efficiency". United Kingdom. doi:10.1038/s41467-018-04958-3.
@article{osti_1456255,
title = {Discovery of ZrCoBi based half Heuslers with high thermoelectric conversion efficiency},
author = {Zhu, Hangtian and He, Ran and Mao, Jun and Zhu, Qing and Li, Chunhua and Sun, Jifeng and Ren, Wuyang and Wang, Yumei and Liu, Zihang and Tang, Zhongjia and Sotnikov, Andrei and Wang, Zhiming and Broido, David and Singh, David J. and Chen, Gang and Nielsch, Kornelius and Ren, Zhifeng},
abstractNote = {Thermoelectric materials are capable of converting waste heat into electricity. The dimensionless figure-of-merit (ZT), as the critical measure for the material’s thermoelectric performance, plays a decisive role in the energy conversion efficiency. Half-Heusler materials, as one of the most promising candidates for thermoelectric power generation, have relatively low ZTs compared to other material systems. Here we report the discovery of p-type ZrCoBi-based half-Heuslers with a record-high ZT of ~1.42 at 973 K and a high thermoelectric conversion efficiency of ~9% at the temperature difference of ~500 K. Such an outstanding thermoelectric performance originates from its unique band structure offering a high band degeneracy (Nv) of 10 in conjunction with a low thermal conductivity benefiting from the low mean sound velocity (vm ~2800 m s–1). Our work demonstrates that ZrCoBi-based half-Heuslers are promising candidates for high-temperature thermoelectric power generation.},
doi = {10.1038/s41467-018-04958-3},
journal = {Nature Communications},
number = 1,
volume = 9,
place = {United Kingdom},
year = {2018},
month = {6}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1038/s41467-018-04958-3

Citation Metrics:
Cited by: 24 works
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Figures / Tables:

Fig. 1 Fig. 1: Thermoelectric figure-of-merit ZT. Comparison of temperature-dependent ZT values (a) and average ZTs (b) between p-type ZrCoBi0.65Sb0.15Sn0.2 and the reported state-of-the-art p-type half-Heuslers

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Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Power Factor Enhancement by Modulation Doping in Bulk Nanocomposites
journal, June 2011

  • Zebarjadi, Mona; Joshi, Giri; Zhu, Gaohua
  • Nano Letters, Vol. 11, Issue 6
  • DOI: 10.1021/nl201206d

Intrinsic lattice thermal conductivity of semiconductors from first principles
journal, December 2007

  • Broido, D. A.; Malorny, M.; Birner, G.
  • Applied Physics Letters, Vol. 91, Issue 23
  • DOI: 10.1063/1.2822891

Rationally Designing High-Performance Bulk Thermoelectric Materials
journal, August 2016


(V,Nb)-doped half Heusler alloys based on {Ti,Zr,Hf}NiSn with high ZT
journal, June 2017


Compromise and Synergy in High-Efficiency Thermoelectric Materials
journal, March 2017


Manipulation of ionized impurity scattering for achieving high thermoelectric performance in n-type Mg 3 Sb 2 -based materials
journal, September 2017

  • Mao, Jun; Shuai, Jing; Song, Shaowei
  • Proceedings of the National Academy of Sciences, Vol. 114, Issue 40
  • DOI: 10.1073/pnas.1711725114

Stronger phonon scattering by larger differences in atomic mass and size in p-type half-Heuslers Hf1−xTixCoSb0.8Sn0.2
journal, January 2012

  • Yan, Xiao; Liu, Weishu; Wang, Hui
  • Energy & Environmental Science, Vol. 5, Issue 6, p. 7543-7548
  • DOI: 10.1039/c2ee21554c

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

  • Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea
  • Reviews of Modern Physics, Vol. 73, Issue 2
  • DOI: 10.1103/RevModPhys.73.515

Low Sound Velocity Contributing to the High Thermoelectric Performance of Ag 8 SnSe 6
journal, July 2016


Complex thermoelectric materials
journal, February 2008

  • Snyder, G. Jeffrey; Toberer, Eric S.
  • Nature Materials, Vol. 7, Issue 2, p. 105-114
  • DOI: 10.1038/nmat2090

Dense dislocation arrays embedded in grain boundaries for high-performance bulk thermoelectrics
journal, April 2015


QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Cubic AgPbmSbTe2+m: Bulk Thermoelectric Materials with High Figure of Merit
journal, February 2004


Recent progress of half-Heusler for moderate temperature thermoelectric applications
journal, October 2013


High thermoelectric figure of merit by resonant dopant in half-Heusler alloys
journal, June 2017

  • Chen, Long; Liu, Yamei; He, Jian
  • AIP Advances, Vol. 7, Issue 6
  • DOI: 10.1063/1.4986760

Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems
journal, September 2008


Mechanical properties of half-Heusler alloys
journal, April 2016


Strained endotaxial nanostructures with high thermoelectric figure of merit
journal, January 2011

  • Biswas, Kanishka; He, Jiaqing; Zhang, Qichun
  • Nature Chemistry, Vol. 3, Issue 2
  • DOI: 10.1038/nchem.955

Thermoelectric Property Study of Nanostructured p-Type Half-Heuslers (Hf, Zr, Ti)CoSb 0.8 Sn 0.2
journal, May 2013


Convergence of electronic bands for high performance bulk thermoelectrics
journal, May 2011

  • Pei, Yanzhong; Shi, Xiaoya; LaLonde, Aaron
  • Nature, Vol. 473, Issue 7345, p. 66-69
  • DOI: 10.1038/nature09996

Recent advances in high-performance bulk thermoelectric materials
journal, May 2016


Enhancement of Thermoelectric Efficiency in PbTe by Distortion of the Electronic Density of States
journal, July 2008

  • Heremans, J. P.; Jovovic, V.; Toberer, E. S.
  • Science, Vol. 321, Issue 5888, p. 554-557
  • DOI: 10.1126/science.1159725

Achieving high power factor and output power density in p-type half-Heuslers Nb 1-x Ti x FeSb
journal, November 2016

  • He, Ran; Kraemer, Daniel; Mao, Jun
  • Proceedings of the National Academy of Sciences, Vol. 113, Issue 48
  • DOI: 10.1073/pnas.1617663113

Band Engineering of Thermoelectric Materials
journal, October 2012


Semiconductor Thermoelements and Thermoelectric Cooling
journal, May 1959

  • Ioffe, A. F.; Stil'bans, L. S.; Iordanishvili, E. K.
  • Physics Today, Vol. 12, Issue 5
  • DOI: 10.1063/1.3060810

Convergence of Conduction Bands as a Means of Enhancing Thermoelectric Performance of n -Type Mg 2 Si 1 x Sn x Solid Solutions
journal, April 2012


Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties
journal, October 2008

  • Yang, Jiong; Li, Huanming; Wu, Ting
  • Advanced Functional Materials, Vol. 18, Issue 19, p. 2880-2888
  • DOI: 10.1002/adfm.200701369

Thermoelectric Cooling and Power Generation
journal, July 1999


Enhanced Thermoelectric Properties in the Counter-Doped SnTe System with Strained Endotaxial SrTe
journal, February 2016

  • Zhao, Li-Dong; Zhang, Xiao; Wu, Haijun
  • Journal of the American Chemical Society, Vol. 138, Issue 7
  • DOI: 10.1021/jacs.5b13276

Relationship between thermoelectric figure of merit and energy conversion efficiency
journal, June 2015

  • Kim, Hee Seok; Liu, Weishu; Chen, Gang
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 27
  • DOI: 10.1073/pnas.1510231112

Moderate-temperature thermoelectric properties of TiCoSb-based half-Heusler compounds Ti1−xTaxCoSb
journal, June 2007

  • Zhou, Min; Chen, Lidong; Feng, Chude
  • Journal of Applied Physics, Vol. 101, Issue 11
  • DOI: 10.1063/1.2738460

Defect Engineering for Realizing High Thermoelectric Performance in n-Type Mg 3 Sb 2 -Based Materials
journal, September 2017


Phonon engineering through crystal chemistry
journal, January 2011

  • Toberer, Eric S.; Zevalkink, Alex; Snyder, G. Jeffrey
  • Journal of Materials Chemistry, Vol. 21, Issue 40
  • DOI: 10.1039/c1jm11754h

Accurate Band Gaps of Semiconductors and Insulators with a Semilocal Exchange-Correlation Potential
journal, June 2009


Long-Term Stability of (Ti/Zr/Hf)CoSb 1− x Sn x Thermoelectric p-Type Half-Heusler Compounds Upon Thermal Cycling
journal, October 2015

  • Rausch, Elisabeth; Balke, Benjamin; Ouardi, Siham
  • Energy Technology, Vol. 3, Issue 12
  • DOI: 10.1002/ente.201500183

Advances in Thermal Conductivity
journal, August 2012


Phonon scattering by nanoscale twin boundaries
journal, February 2017


Tuning the carrier scattering mechanism to effectively improve the thermoelectric properties
journal, January 2017

  • Shuai, Jing; Mao, Jun; Song, Shaowei
  • Energy & Environmental Science, Vol. 10, Issue 3
  • DOI: 10.1039/C7EE00098G

High-Thermoelectric Performance of Nanostructured Bismuth Antimony Telluride Bulk Alloys
journal, May 2008


Thermoelectric and Thermophysical Properties of TiCoSb-ZrCoSb-HfCoSb Pseudo Ternary System Prepared by Spark Plasma Sintering
journal, January 2006


Improved thermoelectric performance of n-type half-Heusler MCo1-xNixSb (M = Hf, Zr)
journal, June 2017


High Efficiency Half-Heusler Thermoelectric Materials for Energy Harvesting
journal, July 2015

  • Zhu, Tiejun; Fu, Chenguang; Xie, Hanhui
  • Advanced Energy Materials, Vol. 5, Issue 19
  • DOI: 10.1002/aenm.201500588

Electronic structure calculations of solids using the WIEN2k package for material sciences
journal, August 2002


Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials
journal, September 2015

  • Fu, Chenguang; Bai, Shengqiang; Liu, Yintu
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9144

    Works referencing / citing this record:

    Understanding the asymmetrical thermoelectric performance for discovering promising thermoelectric materials
    journal, June 2019


    The n- and p-type thermoelectric response of a semiconducting Co-based quaternary Heusler alloy: a density functional approach
    journal, January 2019

    • Enamullah, Enamullah; Cha, Pil-Ryung
    • Journal of Materials Chemistry C, Vol. 7, Issue 25
    • DOI: 10.1039/c9tc00570f

    The n- and p-type thermoelectric response of a semiconducting Co-based quaternary Heusler alloy: a density functional approach
    journal, January 2019

    • Enamullah, Enamullah; Cha, Pil-Ryung
    • Journal of Materials Chemistry C, Vol. 7, Issue 25
    • DOI: 10.1039/c9tc00570f

    Understanding the asymmetrical thermoelectric performance for discovering promising thermoelectric materials
    journal, June 2019


      Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.