Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds
Abstract
The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half- Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k code and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley’s deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens’ equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Tidoped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. Lastly, the present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.
- Authors:
-
- Nanjing Univ., Nanjing (China)
- Univ. of Houston, Houston, TX (United States)
- Publication Date:
- Research Org.:
- Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1250855
- Grant/Contract Number:
- SC0001299
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Scientific Reports
- Additional Journal Information:
- Journal Volume: 6; Journal ID: ISSN 2045-2322
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; computational methods; electronic properties and materials
Citation Formats
Hong, A. J., Li, L., He, R., Gong, J. J., Yan, Z. B., Wang, K. F., Liu, J. -M., and Ren, Z. F. Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds. United States: N. p., 2016.
Web. doi:10.1038/srep22778.
Hong, A. J., Li, L., He, R., Gong, J. J., Yan, Z. B., Wang, K. F., Liu, J. -M., & Ren, Z. F. Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds. United States. https://doi.org/10.1038/srep22778
Hong, A. J., Li, L., He, R., Gong, J. J., Yan, Z. B., Wang, K. F., Liu, J. -M., and Ren, Z. F. Mon .
"Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds". United States. https://doi.org/10.1038/srep22778. https://www.osti.gov/servlets/purl/1250855.
@article{osti_1250855,
title = {Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds},
author = {Hong, A. J. and Li, L. and He, R. and Gong, J. J. and Yan, Z. B. and Wang, K. F. and Liu, J. -M. and Ren, Z. F.},
abstractNote = {The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half- Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k code and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley’s deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens’ equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Tidoped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. Lastly, the present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.},
doi = {10.1038/srep22778},
journal = {Scientific Reports},
number = ,
volume = 6,
place = {United States},
year = {Mon Mar 07 00:00:00 EST 2016},
month = {Mon Mar 07 00:00:00 EST 2016}
}
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