Journal
INORGANIC CHEMISTRY
Volume 57, Issue 20, Pages 13027-13033Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.inorgchem.8b02379
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Funding
- Engineering and Physical Sciences Research Council (EPSRC) [EP/N0227261/1]
- Natural Science Foundation of China [11674264]
- European Community [642557]
- European Thermodynamics, Ltd.
- EPSRC [EP/N022726/1, EP/N02396X/1] Funding Source: UKRI
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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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