Remarkable thermoelectric performance in BaPdS2 via pudding-mold band structure, band convergence, and ultralow lattice thermal conductivity

Isaacs, Eric B.; Wolverton, Chris

doi:10.1103/PhysRevMaterials.3.015403

Title: Remarkable thermoelectric performance in ${BaPdS}_{2}$ via pudding-mold band structure, band convergence, and ultralow lattice thermal conductivity

Journal Article · Mon Jan 28 00:00:00 EST 2019 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.3.015403· OSTI ID:1492453

Isaacs, Eric B. ^[1]; Wolverton, Chris ^[1]

Northwestern Univ., Evanston, IL (United States)

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.

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Research Organization:: Northwestern Univ., Evanston, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0014520; AC02-05CH11231

OSTI ID:: 1492453

Alternate ID(s):: OSTI ID: 1492476; OSTI ID: 1776863

Journal Information:: Physical Review Materials, Vol. 3, Issue 1; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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