ZnSb Polymorphs with Improved Thermoelectric Properties

Maximilian Amsler; Stefan Goedecker; Wolfgang G. Zeier; G. Jeffrey Snyder; Chris Wolverton; Laurent Chaput

doi:10.1021/acs.chemmater.5b03856

ZnSb Polymorphs with Improved Thermoelectric Properties

Maximilian Amsler, Stefan Goedecker^*, Wolfgang G. Zeier, G. Jeffrey Snyder, Chris Wolverton, Laurent Chaput

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

14 Scopus citations

Abstract

Zn_xSb_1-x systems are one of the most promising materials for thermoelectric applications due to their low cost, low toxicity, and high thermoelectric figure of merit. We report the discovery and characterization of novel ZnSb polymorphs with improved thermoelectric properties from a systematic ab initio structural search. The putative ground state at low temperature is a structure with Pbca symmetry. Corresponding electron and phonon transport properties are computed, where the lattice thermal conductivity was accurately obtained through third-order interatomic force constants. At 500 K, both the reduced figure of merit S²/L as well as the lattice thermal conductivity are superior to any previously reported numbers on ZnSb polymorphs, rendering the Pbca phase a promising candidate for an exceptionally good thermoelectric material.

Original language	English (US)
Pages (from-to)	2912-2920
Number of pages	9
Journal	Chemistry of Materials
Volume	28
Issue number	9
DOIs	https://doi.org/10.1021/acs.chemmater.5b03856
State	Published - May 10 2016

Funding

W.G.Z. acknowledge the financial support of Solid-State Solar-Thermal Energy Conversion Center (S3TEC), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award No. DESC0001299.

ASJC Scopus subject areas

General Chemistry
General Chemical Engineering
Materials Chemistry

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title = "ZnSb Polymorphs with Improved Thermoelectric Properties",

abstract = "ZnxSb1-x systems are one of the most promising materials for thermoelectric applications due to their low cost, low toxicity, and high thermoelectric figure of merit. We report the discovery and characterization of novel ZnSb polymorphs with improved thermoelectric properties from a systematic ab initio structural search. The putative ground state at low temperature is a structure with Pbca symmetry. Corresponding electron and phonon transport properties are computed, where the lattice thermal conductivity was accurately obtained through third-order interatomic force constants. At 500 K, both the reduced figure of merit S2/L as well as the lattice thermal conductivity are superior to any previously reported numbers on ZnSb polymorphs, rendering the Pbca phase a promising candidate for an exceptionally good thermoelectric material.",

author = "Maximilian Amsler and Stefan Goedecker and Zeier, {Wolfgang G.} and Snyder, {G. Jeffrey} and Chris Wolverton and Laurent Chaput",

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AU - Amsler, Maximilian

AU - Goedecker, Stefan

AU - Zeier, Wolfgang G.

AU - Snyder, G. Jeffrey

AU - Wolverton, Chris

AU - Chaput, Laurent

PY - 2016/5/10

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AB - ZnxSb1-x systems are one of the most promising materials for thermoelectric applications due to their low cost, low toxicity, and high thermoelectric figure of merit. We report the discovery and characterization of novel ZnSb polymorphs with improved thermoelectric properties from a systematic ab initio structural search. The putative ground state at low temperature is a structure with Pbca symmetry. Corresponding electron and phonon transport properties are computed, where the lattice thermal conductivity was accurately obtained through third-order interatomic force constants. At 500 K, both the reduced figure of merit S2/L as well as the lattice thermal conductivity are superior to any previously reported numbers on ZnSb polymorphs, rendering the Pbca phase a promising candidate for an exceptionally good thermoelectric material.

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ZnSb Polymorphs with Improved Thermoelectric Properties

Abstract

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