ZnSb Polymorphs with Improved Thermoelectric Properties

Amsler, Maximilian and Goedecker, Stefan and Zeier, Wolfgang G. and Snyder, G. Jeffrey and Wolverton, Chris and Chaput, Laurent. (2016) ZnSb Polymorphs with Improved Thermoelectric Properties. Chemistry of Materials, 28 (9). pp. 2912-2920.

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Official URL: http://edoc.unibas.ch/53944/

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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 S-2/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.
Faculties and Departments:05 Faculty of Science
05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Chemical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Feb 2017 13:22
Deposited On:22 Feb 2017 13:22

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