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Issue 34, 2020

Gapped metals as thermoelectric materials revealed by high-throughput screening

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Abstract

The typical strategy to design high performance thermoelectric materials is to dope a semiconducting material until optimal properties are obtained. However, some known thermoelectric materials such as La3Te4, Mo3Sb7, Yb14MnSb11, and NbCoSb are actually gapped metals, i.e., their band structure displays a gap slightly above or below the band crossed by the Fermi level. This key feature makes these metals comparable to degenerate semiconductors and thus suitable for thermoelectric applications. In this work, we perform a computational high-throughput search for such gapped metals exhibiting attractive thermoelectric properties. Several thousands of metals are found to present this key feature, and about one thousand of them show decent thermoelectric properties as evaluated by a computed zT. We present the different chemistry of gapped metals we discovered such as clathrates, Chevrel phases, or transition metal dichalcogenides and discuss their previous studies as thermoelectric and their potential as new thermoelectric materials.

Graphical abstract: Gapped metals as thermoelectric materials revealed by high-throughput screening

Supplementary files

Article information


Submitted
21 May 2020
Accepted
05 Aug 2020
First published
10 Aug 2020

J. Mater. Chem. A, 2020,8, 17579-17594
Article type
Paper

Gapped metals as thermoelectric materials revealed by high-throughput screening

F. Ricci, A. Dunn, A. Jain, G. Rignanese and G. Hautier, J. Mater. Chem. A, 2020, 8, 17579 DOI: 10.1039/D0TA05197G

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