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Data-Driven Design of Ecofriendly Thermoelectric High-Entropy Sulfides

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Zhang, Rui-Zhi, Gucci, Francesco, Zhu, Hongyu, Chen, Kan, Reece, Michael J.·2018·Inorganic Chemistry

Abstract

Abstract High-entropy compounds with compositional complexity can be designed as new thermoelectric materials. Here a data-driven model was developed, which chose suitable elements to reduce the enthalpy of formation and hence to increase the chance of single phase formation. Using this model, two high-entropy sulfides were designed, metallic Cu5SnMgGeZnS9 and semiconducting Cu3SnMgInZnS7. They were then successfully fabricated as single-phase dense ceramics with homogeneously distributed cations, and their phase stability and atomic local structures were investigated using density functional theory calculations. Finally, a zT value of 0.58 at 773 K was obtained for Cu5Sn1.2MgGeZnS9, where additional Sn was used to tune the carrier concentration. This work provides a simple approach to find new high-entropy functional materials in the largely unexplored multielement chemical space.

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Metadata

Authors
Zhang, R.-Z., Gucci, F., Zhu, H., Chen, K., & Reece, M. J.
Venue
Inorganic Chemistry
Published
2018-09-26
Volume
57
Issue
20
Pages
13027-13033
ISSN
  • 0020-1669 (ISSN-L)
  • 1520-510X
OpenAlex
W2893657573
Cited by
349
References
0
FWCI
7.95
Type
journal article
Language
en
Open access
hybrid

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CoChat. (2026). Citation check: Data-Driven Design of Ecofriendly Thermoelectric High-Entropy Sulfides. https://app.cochat.ai/papers/10.1021/acs.inorgchem.8b02379
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Zhang, R.-Z., Gucci, F., Zhu, H., Chen, K., & Reece, M. J. (2018). Data-Driven Design of Ecofriendly Thermoelectric High-Entropy Sulfides. Inorganic Chemistry. https://doi.org/10.1021/acs.inorgchem.8b02379

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