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Issue 41, 2016
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Unraveling the dominant phonon scattering mechanism in the thermoelectric compound ZrNiSn

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Abstract

Determining defect types and concentrations remains a big challenge of semiconductor materials science. By using ab initio thermal conductivity calculations, we reveal that Ni/vacancy antisites, and not the previously claimed Sn/Zr antisites, are the dominant defects affecting thermal transport in the half-Heusler compound ZrNiSn. Our calculations correctly predict the thermal conductivity dependence on temperature and concentration, in quantitative agreement with the published experimental results. Furthermore, we find a characteristic proportionality between phonon–antisite scattering rates and the sixth power of phonon frequency, for which we provide an analytic derivation. These results suggest that thermal conductivity measurements in combination with ab initio calculations can be used to quantitatively assess defect types and concentrations in semiconductors.

Graphical abstract: Unraveling the dominant phonon scattering mechanism in the thermoelectric compound ZrNiSn

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Publication details

The article was received on 12 Jul 2016, accepted on 01 Sep 2016 and first published on 02 Sep 2016


Article type: Paper
DOI: 10.1039/C6TA05868J
Citation: J. Mater. Chem. A, 2016,4, 15940-15944
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    Unraveling the dominant phonon scattering mechanism in the thermoelectric compound ZrNiSn

    A. Katre, J. Carrete and N. Mingo, J. Mater. Chem. A, 2016, 4, 15940
    DOI: 10.1039/C6TA05868J

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