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 journalArticlepeer-review

3 Scopus citations


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 languageEnglish (US)
Pages (from-to)7364-7370
Number of pages7
JournalACS Applied Energy Materials
Issue number6
StatePublished - 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.


  • 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


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