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 inJournal of physics. Condensed matter Vol. 32; no. 42; pp. 425701 - 425708
Main Authors Keshri, Sonu Prasad, Medhi, Amal
Format Journal Article
LanguageEnglish
Published England IOP Publishing 07.10.2020
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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.
Bibliography:JPCM-116165.R1
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ISSN:0953-8984
1361-648X
DOI:10.1088/1361-648X/ab9d49