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Local structure and influence of Sb substitution on the structure–transport properties in AgBiSe2

DOI: 10.1021/acs.inorgchem.9b00874 DOI Help

Authors: Tim Bernges (Justus-Liebig-University Giessen) , Jan Peilstöcker (Justus-Liebig-University Giessen) , Moniak Dutta (Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)) , Saneyuki Ohno (Justus-Liebig-University Giessen) , Kanishka Biswas (Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)) , Wolfgang Zeier (Justus-Liebig-University Giessen)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Inorganic Chemistry

State: Published (Approved)
Published: June 2019
Diamond Proposal Number(s): 21273

Abstract: Owing to their intrinsically low thermal conductivity and chemical diversity, materials within the I–V–VI2 family, and especially AgBiSe2, 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 AgBiSe2, to evaluate possible stereochemical activity of the 6s2 lone pair of Bi3+, 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 AgBi1–xSbxSe2 (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 AgBiSe2. 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 AgBiSe2.

Subject Areas: Materials, Chemistry


Instruments: I15-1-X-ray Pair Distribution Function (XPDF)