Electron dominated thermoelectric response in MNiSn (M: Ti, Zr, Hf) half-Heusler alloys

Appala Gandi; Udo Schwingenschlögl

doi:10.1039/c6cp01786j

Electron dominated thermoelectric response in MNiSn (M: Ti, Zr, Hf) half-Heusler alloys

Appala Gandi, Udo Schwingenschlögl

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27 Scopus citations

Abstract

We solve the transport equations of the electrons and phonons to understand the thermoelectric behaviour of the technologically important half-Heusler alloys MNiSn (M: Ti, Zr, Hf). Doping is simulated within the rigid band approximation. We clarify the origin of the electron dominated thermoelectric response and determine the carrier concentrations with maximal figures of merit. The phonon mean free path is studied to calculate the grain size below which grain refinement methods can enforce ballistic heat conduction to enhance the figure of merit. © The Owner Societies 2016.

Original language	English (US)
Pages (from-to)	14017-14022
Number of pages	6
Journal	Phys. Chem. Chem. Phys.
Volume	18
Issue number	20
DOIs	https://doi.org/10.1039/c6cp01786j
State	Published - 2016

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). Computational resources were provided by the Supercomputing Laboratory of KAUST.

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title = "Electron dominated thermoelectric response in MNiSn (M: Ti, Zr, Hf) half-Heusler alloys",

abstract = "We solve the transport equations of the electrons and phonons to understand the thermoelectric behaviour of the technologically important half-Heusler alloys MNiSn (M: Ti, Zr, Hf). Doping is simulated within the rigid band approximation. We clarify the origin of the electron dominated thermoelectric response and determine the carrier concentrations with maximal figures of merit. The phonon mean free path is studied to calculate the grain size below which grain refinement methods can enforce ballistic heat conduction to enhance the figure of merit. {\textcopyright} The Owner Societies 2016.",

author = "Appala Gandi and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). Computational resources were provided by the Supercomputing Laboratory of KAUST.",

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doi = "10.1039/c6cp01786j",

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AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). Computational resources were provided by the Supercomputing Laboratory of KAUST.

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N2 - We solve the transport equations of the electrons and phonons to understand the thermoelectric behaviour of the technologically important half-Heusler alloys MNiSn (M: Ti, Zr, Hf). Doping is simulated within the rigid band approximation. We clarify the origin of the electron dominated thermoelectric response and determine the carrier concentrations with maximal figures of merit. The phonon mean free path is studied to calculate the grain size below which grain refinement methods can enforce ballistic heat conduction to enhance the figure of merit. © The Owner Societies 2016.

AB - We solve the transport equations of the electrons and phonons to understand the thermoelectric behaviour of the technologically important half-Heusler alloys MNiSn (M: Ti, Zr, Hf). Doping is simulated within the rigid band approximation. We clarify the origin of the electron dominated thermoelectric response and determine the carrier concentrations with maximal figures of merit. The phonon mean free path is studied to calculate the grain size below which grain refinement methods can enforce ballistic heat conduction to enhance the figure of merit. © The Owner Societies 2016.

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JO - Phys. Chem. Chem. Phys.

JF - Phys. Chem. Chem. Phys.

IS - 20

ER -

Electron dominated thermoelectric response in MNiSn (M: Ti, Zr, Hf) half-Heusler alloys

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