When band convergence is not beneficial for thermoelectrics
Abstract
Abstract Band convergence is considered a clear benefit to thermoelectric performance because it increases the charge carrier concentration for a given Fermi level, which typically enhances charge conductivity while preserving the Seebeck coefficient. However, this advantage hinges on the assumption that interband scattering of carriers is weak or insignificant. With first-principles treatment of electron-phonon scattering in the CaMg 2 Sb 2 -CaZn 2 Sb 2 Zintl system and full Heusler Sr 2 SbAu, we demonstrate that the benefit of band convergence can be intrinsically negated by interband scattering depending on the manner in which bands converge. In the Zintl alloy, band convergence does not improve weighted mobility or the density-of-states effective mass. We trace the underlying reason to the fact that the bands converge at a one k-point, which induces strong interband scattering of both the deformation-potential and the polar-optical kinds. The case contrasts with band convergence at distant k-points (as in the full Heusler), which better preserves the single-band scattering behavior thereby successfully leading to improved performance. Therefore, we suggest that band convergence as thermoelectric design principle is best suited to cases in which it occurs at distant k-points.
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1787114
- Alternate Identifier(s):
- OSTI ID: 1828568
- Grant/Contract Number:
- AC02-05CH11231; Early Career Research Program
- Resource Type:
- Published Article
- Journal Name:
- Nature Communications
- Additional Journal Information:
- Journal Name: Nature Communications Journal Volume: 12 Journal Issue: 1; Journal ID: ISSN 2041-1723
- Publisher:
- Nature Publishing Group
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 42 ENGINEERING; Atomistic models; Thermoelectric devices and materials; Thermoelectrics
Citation Formats
Park, Junsoo, Dylla, Maxwell, Xia, Yi, Wood, Max, Snyder, G. Jeffrey, and Jain, Anubhav. When band convergence is not beneficial for thermoelectrics. United Kingdom: N. p., 2021.
Web. doi:10.1038/s41467-021-23839-w.
Park, Junsoo, Dylla, Maxwell, Xia, Yi, Wood, Max, Snyder, G. Jeffrey, & Jain, Anubhav. When band convergence is not beneficial for thermoelectrics. United Kingdom. https://doi.org/10.1038/s41467-021-23839-w
Park, Junsoo, Dylla, Maxwell, Xia, Yi, Wood, Max, Snyder, G. Jeffrey, and Jain, Anubhav. Tue .
"When band convergence is not beneficial for thermoelectrics". United Kingdom. https://doi.org/10.1038/s41467-021-23839-w.
@article{osti_1787114,
title = {When band convergence is not beneficial for thermoelectrics},
author = {Park, Junsoo and Dylla, Maxwell and Xia, Yi and Wood, Max and Snyder, G. Jeffrey and Jain, Anubhav},
abstractNote = {Abstract Band convergence is considered a clear benefit to thermoelectric performance because it increases the charge carrier concentration for a given Fermi level, which typically enhances charge conductivity while preserving the Seebeck coefficient. However, this advantage hinges on the assumption that interband scattering of carriers is weak or insignificant. With first-principles treatment of electron-phonon scattering in the CaMg 2 Sb 2 -CaZn 2 Sb 2 Zintl system and full Heusler Sr 2 SbAu, we demonstrate that the benefit of band convergence can be intrinsically negated by interband scattering depending on the manner in which bands converge. In the Zintl alloy, band convergence does not improve weighted mobility or the density-of-states effective mass. We trace the underlying reason to the fact that the bands converge at a one k-point, which induces strong interband scattering of both the deformation-potential and the polar-optical kinds. The case contrasts with band convergence at distant k-points (as in the full Heusler), which better preserves the single-band scattering behavior thereby successfully leading to improved performance. Therefore, we suggest that band convergence as thermoelectric design principle is best suited to cases in which it occurs at distant k-points.},
doi = {10.1038/s41467-021-23839-w},
journal = {Nature Communications},
number = 1,
volume = 12,
place = {United Kingdom},
year = {Tue Jun 08 00:00:00 EDT 2021},
month = {Tue Jun 08 00:00:00 EDT 2021}
}
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