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Thermal and vibrational properties of thermoelectric ZnSb: Exploring the origin of low thermal conductivity
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Number of Authors: 7
2015 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 91, no 22, 224309Article in journal (Refereed) Published
Abstract [en]

The intermetallic compound ZnSb is an interesting thermoelectric material largely due to its low lattice thermal conductivity. The origin of the low thermal conductivity has so far been speculative. Using multitemperature single crystal x-ray diffraction (9-400 K) and powder x-ray diffraction (300-725 K) measurements, we characterized the volume expansion and the evolution of structural properties with temperature and identified an increasingly anharmonic behavior of the Zn atoms. From a combination of Raman spectroscopy and first principles calculations of phonons, we consolidate the presence of low-energy optic modes with wave numbers below 60 cm(-1). Heat capacity measurements between 2 and 400 K can be well described by a Debye-Einstein model containing one Debye and two Einstein contributions with temperatures Theta(D) = 195 K, Theta(E1) = 78 K, and Theta(E2) = 277K as well as a significant contribution due to anharmonicity above 150 K. The presence of a multitude of weakly dispersed low-energy optical modes (which couple with the acoustic, heat carrying phonons) combined with anharmonic thermal behavior provides an effective mechanism for low lattice thermal conductivity. The peculiar vibrational properties of ZnSb are attributed to its chemical bonding properties, which are characterized by multicenter bonded structural entities. We argue that the proposed mechanism to explain the low lattice thermal conductivity of ZnSb might also control the thermoelectric properties of other electron poor semiconductors, such as Zn4Sb3, CdSb, Cd4Sb3, Cd13-xInyZn10, and Zn5Sb4In2-delta.

Place, publisher, year, edition, pages
2015. Vol. 91, no 22, 224309
National Category
Physical Sciences Chemical Sciences
URN: urn:nbn:se:su:diva-118942DOI: 10.1103/PhysRevB.91.224309ISI: 000356580300002OAI: diva2:842980
Available from: 2015-07-24 Created: 2015-07-21 Last updated: 2015-07-24Bibliographically approved

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Eklöf, DanielHaussermann, Ulrich
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Department of Materials and Environmental Chemistry (MMK)
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