High Thermoelectric Power Factor and Efficiency from a Highly Dispersive Band in Ba2BiAu
Abstract
With first-principles calculations based on density-functional theory, we predict the potential for the unprecedentedly high thermoelectric figure of merit zT = 5 at 800 K in an n-type Ba2BiAu full-Heusler compound. Such a high efficiency arises from an intrinsically ultralow lattice thermal conductivity coupled with a very high power factor reaching 7 mW m–1 K–2 at 500 K. The high n-type power factor originates from a light, sixfold degenerate conduction-band pocket along the Γ-X direction. Weak acoustic phonon scattering and sixfold multiplicity combine to yield both high mobility and a high Seebeck coefficient. In contrast, the flat-and-dispersive (or low-dimensional) valence band of Ba2BiAu fails to generate such high power factors due to strong acoustic phonon scattering. We note the Lorenz numbers at optimal doping are smaller than theWiedemann-Franz value, an integral feature for zT enhancement as electrons are the majority heat carriers.
- Authors:
-
- Univ. of California, Los Angeles, CA (United States); Yale Univ., New Haven, CT (United States)
- Argonne National Lab. (ANL), Argonne, IL (United States). Center for Nanoscale Materials
- Yale Univ., New Haven, CT (United States)
- Publication Date:
- Research Org.:
- Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
- Sponsoring Org.:
- National Science Foundation (NSF); USDOE Office of Science (SC)
- OSTI Identifier:
- 1544126
- Alternate Identifier(s):
- OSTI ID: 1492750
- Grant/Contract Number:
- DMR-1611507; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Applied
- Additional Journal Information:
- Journal Volume: 11; Journal Issue: 1; Journal ID: ISSN 2331-7019
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Park, Junsoo, Xia, Yi, and Ozoliņš, Vidvuds. High Thermoelectric Power Factor and Efficiency from a Highly Dispersive Band in Ba2BiAu. United States: N. p., 2019.
Web. doi:10.1103/physrevapplied.11.014058.
Park, Junsoo, Xia, Yi, & Ozoliņš, Vidvuds. High Thermoelectric Power Factor and Efficiency from a Highly Dispersive Band in Ba2BiAu. United States. https://doi.org/10.1103/physrevapplied.11.014058
Park, Junsoo, Xia, Yi, and Ozoliņš, Vidvuds. Tue .
"High Thermoelectric Power Factor and Efficiency from a Highly Dispersive Band in Ba2BiAu". United States. https://doi.org/10.1103/physrevapplied.11.014058. https://www.osti.gov/servlets/purl/1544126.
@article{osti_1544126,
title = {High Thermoelectric Power Factor and Efficiency from a Highly Dispersive Band in Ba2BiAu},
author = {Park, Junsoo and Xia, Yi and Ozoliņš, Vidvuds},
abstractNote = {With first-principles calculations based on density-functional theory, we predict the potential for the unprecedentedly high thermoelectric figure of merit zT = 5 at 800 K in an n-type Ba2BiAu full-Heusler compound. Such a high efficiency arises from an intrinsically ultralow lattice thermal conductivity coupled with a very high power factor reaching 7 mW m–1 K–2 at 500 K. The high n-type power factor originates from a light, sixfold degenerate conduction-band pocket along the Γ-X direction. Weak acoustic phonon scattering and sixfold multiplicity combine to yield both high mobility and a high Seebeck coefficient. In contrast, the flat-and-dispersive (or low-dimensional) valence band of Ba2BiAu fails to generate such high power factors due to strong acoustic phonon scattering. We note the Lorenz numbers at optimal doping are smaller than theWiedemann-Franz value, an integral feature for zT enhancement as electrons are the majority heat carriers.},
doi = {10.1103/physrevapplied.11.014058},
journal = {Physical Review Applied},
number = 1,
volume = 11,
place = {United States},
year = {Tue Jan 29 00:00:00 EST 2019},
month = {Tue Jan 29 00:00:00 EST 2019}
}
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