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• W2472510130 endingPage "15944" @default.
• W2472510130 startingPage "15940" @default.
• W2472510130 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 half-Heusler compound ZrNiSn. Our calculations correctly predict the thermal conductivity dependence with temperature and concentration, in quantitative agreement with 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." @default.
• W2472510130 created "2016-07-22" @default.
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• W2472510130 date "2016-01-01" @default.
• W2472510130 modified "2023-10-18" @default.
• W2472510130 title "Unraveling the dominant phonon scattering mechanism in the thermoelectric compound ZrNiSn" @default.
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• W2472510130 doi "https://doi.org/10.1039/c6ta05868j" @default.
• W2472510130 hasPublicationYear "2016" @default.
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