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Long-Range Cationic Order Collapse Triggered by S/Cl Mixed-Anion Occupancy Yields Enhanced Thermoelectric Properties in Cu5Sn2S7

Abstract : In oeder to investigate pathways to adjust the charge carrier concentration and optimize the thermoelectric properties, we characterized structural properties, thermal stability, and thermoelectric performance of pristine and Cl-doped Cu5+ϵSn2-ϵS7. We demonstrate that Cl doping in Cu5Sn2S7-type monoclinic compounds induces a collapse of the long-range cationic ordering, ultimately leading to a sphalerite-type cubic phase characterized by ordered [Sn(S,Cl)4]x clusters. The change in crystal structure symmetry upon Cl doping is analyzed by Rietveld refinements against X-ray powder diffraction data, transmission electron microscopy, Mössbauer and X-ray absorption spectroscopy, and low-and high-temperature transport property measurements. The thermoelectric properties of the so-obtained cubic sphalerite Cu5+ϵSn2-ϵS7-yCly (0 ≤ ϵ ≤ 0.133, y = 0.35, 0.70) are strongly enhanced with respect to the undoped Cu5Sn2S7: the power factor improves slightly while both electronic and lattice contributions to the thermal conductivity are reduced. Overall, single-phase Cl-doped Cu5.133Sn1.866S7-yCly (y = 0.35, 0.70) compounds exhibit high thermoelectric performance, reaching a maximum ZT of 0.45 at 670 K
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https://hal.archives-ouvertes.fr/hal-03515066
Contributor : Laurent Jonchère Connect in order to contact the contributor
Submitted on : Thursday, January 20, 2022 - 3:01:21 PM
Last modification on : Wednesday, May 25, 2022 - 5:50:04 PM
Long-term archiving on: : Thursday, April 21, 2022 - 7:11:43 PM

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Gabin Guelou, V. Pavan Kumar, V. Carnevali, O.I. Lebedev, B. Raveau, et al.. Long-Range Cationic Order Collapse Triggered by S/Cl Mixed-Anion Occupancy Yields Enhanced Thermoelectric Properties in Cu5Sn2S7. Chemistry of Materials, American Chemical Society, 2021, 33 (23), pp.9425-9438. ⟨10.1021/acs.chemmater.1c03434⟩. ⟨hal-03515066⟩

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