Intrinsically high thermoelectric figure of merit of half-Heusler ZrRuTe
The electronic structure and thermoelectric properties of ZrRuTe-based half-Heusler compounds are studied using density functional theory and Boltzmann transport formalism. Based on rigorous computations of electron relaxation time τ considering electron-phonon interactions and lattice thermal condu...
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Published in | Journal of physics. Condensed matter Vol. 32; no. 42; pp. 425701 - 425708 |
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Main Authors | , |
Format | Journal Article |
Language | English |
Published |
England
IOP Publishing
07.10.2020
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Subjects | |
Online Access | Get full text |
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Summary: | The electronic structure and thermoelectric properties of ZrRuTe-based half-Heusler compounds are studied using density functional theory and Boltzmann transport formalism. Based on rigorous computations of electron relaxation time τ considering electron-phonon interactions and lattice thermal conductivity κl considering phonon-phonon interactions, we find ZrRuTe to be an intrinsically good thermoelectric material. It has a high power factor of ∼2 × 10−3 W m−1 K−2 and low κl ∼ 10 W m−1 K−1 at 800 K. The thermoelectric figure of merit ZT ∼ 0.13 at 800 K is higher than similar other compounds. We have also studied the properties of the material as a function of doping and find the thermoelectric properties to be substantially enhanced for p-doped ZrRuTe with the ZT value raised to ∼0.2 at this temperature. The electronic, thermodynamic, and transport properties of the material are thoroughly studied and discussed. |
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Bibliography: | JPCM-116165.R1 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
ISSN: | 0953-8984 1361-648X |
DOI: | 10.1088/1361-648X/ab9d49 |