Design Strategy for High-Performance Thermoelectric Materials: The Prediction of Electron-Doped KZrCuSe 3

Shiqiang Hao, Logan Ward, Zhongzhen Luo, Vidvuds Ozolins, Vinayak P. Dravid, Mercouri G. Kanatzidis, Christopher Wolverton*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

27 Scopus citations

Abstract

Thermoelectric materials enable direct conversion of heat into electrical energy, providing a promising route for power generation and waste heat recovery. A very active research effort is ongoing to search for high-performance thermoelectric systems including bulk materials and nanocomposites. In this paper, we propose an efficient strategy for identifying thermoelectric materials with high figures of merit among the tens of thousands of known compounds from the inorganic crystal structure database. The search strategy integrates several steps to find materials with a very low lattice thermal conductivity and a high power factor by the virtue of the coexistence of rattling atomic vibrations with favorable electronic band structures. Using our approach, we predict a very high figure of merit (ZT) in electron-doped KZrCuSe 3 crystals along the crystallographic a-axis, with an estimated average over temperature ZT ave of about 1.9 from 300 to 1000 K. The overall ZT ave performance of electron-doped KZrCuSe 3 is better than most current state-of-the-art thermoelectric materials. Our work supplies not only a current urgent theoretical material prediction, suggesting experimental confirmation, but also a practical materials design strategy that is widely applicable in the search for improved thermoelectrics.

Original languageEnglish (US)
Pages (from-to)3018-3024
Number of pages7
JournalChemistry of Materials
Volume31
Issue number8
DOIs
StatePublished - Apr 23 2019

Funding

This material is based upon work supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under award number DE-SC0014520. Thanks for advice and expertise on compressed sensing calculations from Prof. Ozolins. V.O. was supported by the US Department of Energy, Office of Science, Basic Energy Sciences under grant no. DE-FG02-07ER46433. Access of QUEST, the supercomputer resource facilities at Northwestern University is acknowledged.

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Materials Chemistry

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