Remarkable thermoelectric performance in via pudding-mold band structure, band convergence, and ultralow lattice thermal conductivity
Abstract
Efficient thermoelectric materials require a rare and contraindicated combination of materials properties: large electrical conductivity, large Seebeck coefficient, and low thermal conductivity. One strategy to achieve the first two properties is via low-energy electronic bands containing both flat and dispersive parts in different regions of crystal momentum space, known as a pudding-mold band structure. Here, we illustrate that BaPdS2 successfully achieves the pudding-mold band structure for the valence band, contributing to a large p-type thermoelectric power factor, due to its anisotropic crystal structure containing zigzag chains of edge-sharing square planar PdS4 units; large power factor is achieved for n-type doping as well due to band convergence. In addition, BaPdS2 exhibits ultralow lattice thermal conductivity, and thus also achieves the third property, due to extremely soft and anharmonic interactions in its transverse acoustic phonon branch. We predict a remarkably large thermoelectric figure of merit, with peak values between 2 and 3 for two of the three crystallographic directions, suggesting BaPdS2 warrants experimental investigation.
- Authors:
-
- Northwestern Univ., Evanston, IL (United States)
- Publication Date:
- Research Org.:
- Northwestern Univ., Evanston, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1492453
- Alternate Identifier(s):
- OSTI ID: 1492476; OSTI ID: 1776863
- Grant/Contract Number:
- SC0014520; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 3; Journal Issue: 1; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Isaacs, Eric B., and Wolverton, Chris. Remarkable thermoelectric performance in BaPdS2 via pudding-mold band structure, band convergence, and ultralow lattice thermal conductivity. United States: N. p., 2019.
Web. doi:10.1103/PhysRevMaterials.3.015403.
Isaacs, Eric B., & Wolverton, Chris. Remarkable thermoelectric performance in BaPdS2 via pudding-mold band structure, band convergence, and ultralow lattice thermal conductivity. United States. https://doi.org/10.1103/PhysRevMaterials.3.015403
Isaacs, Eric B., and Wolverton, Chris. Mon .
"Remarkable thermoelectric performance in BaPdS2 via pudding-mold band structure, band convergence, and ultralow lattice thermal conductivity". United States. https://doi.org/10.1103/PhysRevMaterials.3.015403. https://www.osti.gov/servlets/purl/1492453.
@article{osti_1492453,
title = {Remarkable thermoelectric performance in BaPdS2 via pudding-mold band structure, band convergence, and ultralow lattice thermal conductivity},
author = {Isaacs, Eric B. and Wolverton, Chris},
abstractNote = {Efficient thermoelectric materials require a rare and contraindicated combination of materials properties: large electrical conductivity, large Seebeck coefficient, and low thermal conductivity. One strategy to achieve the first two properties is via low-energy electronic bands containing both flat and dispersive parts in different regions of crystal momentum space, known as a pudding-mold band structure. Here, we illustrate that BaPdS2 successfully achieves the pudding-mold band structure for the valence band, contributing to a large p-type thermoelectric power factor, due to its anisotropic crystal structure containing zigzag chains of edge-sharing square planar PdS4 units; large power factor is achieved for n-type doping as well due to band convergence. In addition, BaPdS2 exhibits ultralow lattice thermal conductivity, and thus also achieves the third property, due to extremely soft and anharmonic interactions in its transverse acoustic phonon branch. We predict a remarkably large thermoelectric figure of merit, with peak values between 2 and 3 for two of the three crystallographic directions, suggesting BaPdS2 warrants experimental investigation.},
doi = {10.1103/PhysRevMaterials.3.015403},
journal = {Physical Review Materials},
number = 1,
volume = 3,
place = {United States},
year = {Mon Jan 28 00:00:00 EST 2019},
month = {Mon Jan 28 00:00:00 EST 2019}
}
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