Ultralow Thermal Conductivity in Full Heusler Semiconductors

He, Jiangang and Amsler, Maximilian and Xia, Yi and Naghavi, S. Shahab and Hegde, Vinay I. and Hao, Shiqiang and Goedecker, Stefan and Ozolins, Vidvuds and Wolverton, Chris. (2016) Ultralow Thermal Conductivity in Full Heusler Semiconductors. Physical Review Letters, 117 (4). 046602.

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Official URL: http://edoc.unibas.ch/53943/

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Semiconducting half and, to a lesser extent, full Heusler compounds are promising thermoelectric materials due to their compelling electronic properties with large power factors. However, intrinsically high thermal conductivity resulting in a limited thermoelectric efficiency has so far impeded their widespread use in practical applications. Here, we report the computational discovery of a class of hitherto unknown stable semiconducting full Heusler compounds with ten valence electrons (X(2)YZ, X = Ca, Sr, and Ba; Y = Au and Hg; Z = Sn, Pb, As, Sb, and Bi) through high-throughput ab initio screening. These new compounds exhibit ultralow lattice thermal conductivity k(L) close to the theoretical minimum due to strong anharmonic rattling of the heavy noble metals, while preserving high power factors, thus resulting in excellent phonon-glass electron-crystal materials.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:22 Feb 2017 13:21
Deposited On:22 Feb 2017 13:21

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