Excellent Thermoelectric Performance of the Metal Sulfide CuTaS3

Aamir Shafique; Hala Aboushehada; Abdus Samad; Udo Schwingenschlögl

doi:10.1021/acsaem.2c00857

Excellent Thermoelectric Performance of the Metal Sulfide CuTaS₃

Aamir Shafique, Hala Aboushehada, Abdus Samad, Udo Schwingenschlögl^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

We use the ab initio scattering and transport method for computing the electronic transport properties of the ternary compound CuTaS3. Both the valence and conduction band edges show band convergence, resulting in high p- and n-type thermoelectric power factors, respectively. We find that polar optical phonon scattering and ionized impurity scattering significantly reduce the carrier mobilities. The lattice thermal conductivity is low due to low phonon group velocities. The combination of the high power factors with the low lattice thermal conductivity leads to high p- and n-type thermoelectric figures of merit.

Original language	English (US)
Pages (from-to)	7364-7370
Number of pages	7
Journal	ACS Applied Energy Materials
Volume	5
Issue number	6
DOIs	https://doi.org/10.1021/acsaem.2c00857
State	Published - Jun 27 2022

Bibliographical note

Funding Information:
The research reported in this publication was supported by funding from the King Abdullah University of Science and Technology (KAUST).

Publisher Copyright:
© 2022 American Chemical Society.

Keywords

ab initio
power factor
sulfide
thermal conductivity
thermoelectricity

ASJC Scopus subject areas

Chemical Engineering (miscellaneous)
Energy Engineering and Power Technology
Electrochemistry
Materials Chemistry
Electrical and Electronic Engineering

Access to Document

10.1021/acsaem.2c00857

Cite this

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title = "Excellent Thermoelectric Performance of the Metal Sulfide CuTaS3",

abstract = "We use the ab initio scattering and transport method for computing the electronic transport properties of the ternary compound CuTaS3. Both the valence and conduction band edges show band convergence, resulting in high p- and n-type thermoelectric power factors, respectively. We find that polar optical phonon scattering and ionized impurity scattering significantly reduce the carrier mobilities. The lattice thermal conductivity is low due to low phonon group velocities. The combination of the high power factors with the low lattice thermal conductivity leads to high p- and n-type thermoelectric figures of merit.",

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AU - Shafique, Aamir

AU - Aboushehada, Hala

AU - Samad, Abdus

AU - Schwingenschlögl, Udo

N1 - Funding Information: The research reported in this publication was supported by funding from the King Abdullah University of Science and Technology (KAUST). Publisher Copyright: © 2022 American Chemical Society.

PY - 2022/6/27

Y1 - 2022/6/27

N2 - We use the ab initio scattering and transport method for computing the electronic transport properties of the ternary compound CuTaS3. Both the valence and conduction band edges show band convergence, resulting in high p- and n-type thermoelectric power factors, respectively. We find that polar optical phonon scattering and ionized impurity scattering significantly reduce the carrier mobilities. The lattice thermal conductivity is low due to low phonon group velocities. The combination of the high power factors with the low lattice thermal conductivity leads to high p- and n-type thermoelectric figures of merit.

AB - We use the ab initio scattering and transport method for computing the electronic transport properties of the ternary compound CuTaS3. Both the valence and conduction band edges show band convergence, resulting in high p- and n-type thermoelectric power factors, respectively. We find that polar optical phonon scattering and ionized impurity scattering significantly reduce the carrier mobilities. The lattice thermal conductivity is low due to low phonon group velocities. The combination of the high power factors with the low lattice thermal conductivity leads to high p- and n-type thermoelectric figures of merit.

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KW - power factor

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KW - thermal conductivity

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