Theoretical limits of thermoelectric figure of merit in -type polymorphs
Abstract
We calculate the conduction-band structures and n-type thermoelectric transport properties for the TiO2 polymorphs rutile, anatase, and brookite from first principles within the constant-relaxation-time approximation. Although the Seebeck coefficient is nearly isotropic in all polymorphs, the power factor is anisotropic and takes its largest values along [100] in rutile and anatase and along [010] in brookite. We also identify the free-carrier concentrations and temperatures that maximize the power factor. Furthermore, our results for the theoretical upper bounds of the figure of merit at high temperature show that optimized rutile exhibits thermoelectric conversion efficiency that is superior to anatase and brookite and can reach values desirable for waste-heat recovery applications.
- Authors:
-
- Univ. of Michigan, Ann Arbor, MI (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Solar and Thermal Energy Conversion (CSTEC)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR)
- OSTI Identifier:
- 1370113
- Alternate Identifier(s):
- OSTI ID: 1179319
- Grant/Contract Number:
- SC0000957; DMR-1254314; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 91; Journal Issue: 16; Related Information: CSTEC partners with University of Michigan (lead); Kent State University; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Bayerl, Dylan, and Kioupakis, Emmanouil. Theoretical limits of thermoelectric figure of merit in n-type TiO2 polymorphs. United States: N. p., 2015.
Web. doi:10.1103/PhysRevB.91.165104.
Bayerl, Dylan, & Kioupakis, Emmanouil. Theoretical limits of thermoelectric figure of merit in n-type TiO2 polymorphs. United States. https://doi.org/10.1103/PhysRevB.91.165104
Bayerl, Dylan, and Kioupakis, Emmanouil. Fri .
"Theoretical limits of thermoelectric figure of merit in n-type TiO2 polymorphs". United States. https://doi.org/10.1103/PhysRevB.91.165104. https://www.osti.gov/servlets/purl/1370113.
@article{osti_1370113,
title = {Theoretical limits of thermoelectric figure of merit in n-type TiO2 polymorphs},
author = {Bayerl, Dylan and Kioupakis, Emmanouil},
abstractNote = {We calculate the conduction-band structures and n-type thermoelectric transport properties for the TiO2 polymorphs rutile, anatase, and brookite from first principles within the constant-relaxation-time approximation. Although the Seebeck coefficient is nearly isotropic in all polymorphs, the power factor is anisotropic and takes its largest values along [100] in rutile and anatase and along [010] in brookite. We also identify the free-carrier concentrations and temperatures that maximize the power factor. Furthermore, our results for the theoretical upper bounds of the figure of merit at high temperature show that optimized rutile exhibits thermoelectric conversion efficiency that is superior to anatase and brookite and can reach values desirable for waste-heat recovery applications.},
doi = {10.1103/PhysRevB.91.165104},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 16,
volume = 91,
place = {United States},
year = {Fri Apr 03 00:00:00 EDT 2015},
month = {Fri Apr 03 00:00:00 EDT 2015}
}
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Works referencing / citing this record:
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