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 (DFT) and Boltzmann transport formalism. Based on rigorous computations of electron relaxation time \(\tau\) considering electron-phonon interactions and lattice...

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Bibliographic Details
Published inarXiv.org
Main Authors Sonu Prasad Keshri, Medhi, Amal
Format Paper
LanguageEnglish
Published Ithaca Cornell University Library, arXiv.org 12.03.2020
Subjects
Density functional theory
Electron phonon interactions
Electronic structure
Figure of merit
Heat conductivity
Heat transfer
Power factor
Relaxation time
Thermal conductivity
Thermoelectric materials
Transport properties
Wave functions
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Summary:The electronic structure and thermoelectric properties of ZrRuTe-based Half-Heusler compounds are studied using density functional theory (DFT) and Boltzmann transport formalism. Based on rigorous computations of electron relaxation time \(\tau\) considering electron-phonon interactions and lattice thermal conductivity \(\kappa_l\) considering phonon-phonon interactions, we find ZrRuTe to be an intrinsically good thermoelectric material. It has a high power factor of \(\sim 2\times 10^{-3}\) W/m-K\(^{2}\) and low \(\kappa_l\sim 10\) W/m-K at 800 K. The thermoelectric figure of merit \(ZT \sim 0.13\) 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 \(\sim 0.2\) at this temperature. The electronic, thermodynamic, and transport properties of the material are thoroughly studied and discussed
ISSN:2331-8422