Local Structure and Influence of Sb Substitution on the Structure-Transport Properties in AgBiSe 2

Owing to their intrinsically low thermal conductivity and chemical diversity, materials within the I-V-VI family, and especially AgBiSe , have recently attracted interest as promising thermoelectric materials. However, further investigations are needed in order to develop a more fundamental understa...

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Veröffentlicht in:Inorganic chemistry 2019-07, Vol.58 (14), p.9236-9245
Hauptverfasser: Bernges, Tim, Peilstöcker, Jan, Dutta, Moinak, Ohno, Saneyuki, Culver, Sean P, Biswas, Kanishka, Zeier, Wolfgang G
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Sprache:eng
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Zusammenfassung:Owing to their intrinsically low thermal conductivity and chemical diversity, materials within the I-V-VI family, and especially AgBiSe , have recently attracted interest as promising thermoelectric materials. However, further investigations are needed in order to develop a more fundamental understanding of the origin of the low thermal conductivity in AgBiSe , to evaluate possible stereochemical activity of the 6s lone pair of Bi , and to further elaborate on chemical design approaches for influencing the occurring phase transitions. In this work, a combination of temperature-dependent X-ray diffraction, Rietveld refinements of laboratory X-ray diffraction data, and pair distribution function analyses of synchrotron X-ray diffraction data is used to tackle the influence of Sb substitution within AgBi Sb Se (0 ⩽ x ⩽ 0.15) on the phase transitions, local distortions, and off-centering of the structure. This work shows that, similar to other lone-pair-containing materials, local off-centering and distortions can be found in AgBiSe . Furthermore, electronic and thermal transport measurements, in combination with the modeling of point-defect scattering, highlight the importance of structural characterizations toward understanding changes induced by elemental substitutions. This work provides new insights into the structure-transport correlations of the thermoelectric AgBiSe .
ISSN:0020-1669
1520-510X
DOI:10.1021/acs.inorgchem.9b00874