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Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties†

  1. Jiong Yang1,
  2. Huanming Li1,
  3. Ting Wu1,
  4. Wenqing Zhang1,*,
  5. Lidong Chen1,
  6. Jihui Yang2,*

Article first published online: 16 SEP 2008

DOI: 10.1002/adfm.200701369

Issue

Advanced Functional Materials

Advanced Functional Materials

Volume 18, Issue 19, pages 2880–2888, October 9, 2008

Additional Information

How to Cite

Yang, J., Li, H., Wu, T., Zhang, W., Chen, L. and Yang, J. (2008), Evaluation of Half-Heusler Compounds as Thermoelectric Materials Based on the Calculated Electrical Transport Properties. Advanced Functional Materials, 18: 2880–2888. doi: 10.1002/adfm.200701369

Author Information

  1. 1

    State Key Laboratory of High Performance Ceramics and Superfine Microstructure Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China)

  2. 2

    Materials and Processes Lab, General Motors R&D Center Warren, Michigan 48090 (USA)

*State Key Laboratory of High Performance Ceramics and Superfine Microstructure Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 200050 (China).

  1. †

    This work was supported by National Basic Research Program of China (973-program) under Project No. 2007CB607503, National Natural Science Foundation of China (10634070), CAS knowledge-creation project (KGCx2-YW-206), and also in part by General Motors Corporation. J. Yang wants to thank Drs. Jan F. Herbst and Mark W. Verbrugge for continuous support and encouragement. The work was also supported by GM and by DOE under corporate agreement DE-FC26-04NT42278. The authors would also like to thank G. Madsen and J. Furthmüller for useful discussions.

Publication History

  1. Issue published online: 6 OCT 2008
  2. Article first published online: 16 SEP 2008
  3. Manuscript Received: 25 NOV 2008

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Keywords:

  • charge transport;
  • doping;
  • electronic structures;
  • semiconductors;
  • thermoelectric properties

Graphical Abstract

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The electronic structures and electrical transport properties of 36 well-selected half-Heusler (HH) compounds are studied using ab initio calculations and the Boltzmann transport equation under the constant relaxation time approximation. The estimated optimal doping levels and Seebeck coefficients show reasonable agreement with the measured results for some HH systems. A few HHs are recommended to be potentially good p-type (see figure) and n-type thermoelectric materials based on our calculations.

Abstract

A theoretical evaluation of the thermoelectric-related electrical transport properties of 36 half-Heusler (HH) compounds, selected from more than 100 HHs, is carried out in this paper. The electronic structures and electrical transport properties are studied using ab initio calculations and the Boltzmann transport equation under the constant relaxation time approximation for charge carriers. The electronic structure results predict the band gaps of these HH compounds, and show that many HHs are narrow-band-gap semiconductors and, therefore, are potentially good thermoelectric materials. The dependence of Seebeck coefficient, electrical conductivity, and power factor on the Fermi level is investigated. Maximum power factors and the corresponding optimal p- or n-type doping levels, related to the thermoelectric performance of materials, are calculated for all HH compounds investigated, which certainly provide guidance to experimental work. The estimated optimal doping levels and Seebeck coefficients show reasonable agreement with the measured results for some HH systems. A few HHs are recommended to be potentially good thermoelectric materials based on our calculations.

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