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Issue 3, 2015
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Material descriptors for predicting thermoelectric performance

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Abstract

In the context of materials design and high-throughput computational searches for new thermoelectric materials, the need to compute electron and phonon transport properties renders direct assessment of the thermoelectric figure of merit (zT) for large numbers of compounds untenable. Here we develop a semi-empirical approach rooted in first-principles calculations that allows relatively simple computational assessment of the intrinsic bulk material properties which govern zT. These include carrier mobility, effective mass, and lattice thermal conductivity, which combine to form a semi-empirical metric (descriptor) termed βSE. We assess the predictive power of βSE against a range of known thermoelectric materials, as well as demonstrate its use in high-throughput screening for promising candidate materials.

Graphical abstract: Material descriptors for predicting thermoelectric performance

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The article was received on 04 Oct 2014, accepted on 19 Dec 2014 and first published on 19 Dec 2014


Article type: Paper
DOI: 10.1039/C4EE03157A
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Citation: Energy Environ. Sci., 2015,8, 983-994
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    Material descriptors for predicting thermoelectric performance

    J. Yan, P. Gorai, B. Ortiz, S. Miller, S. A. Barnett, T. Mason, V. Stevanović and E. S. Toberer, Energy Environ. Sci., 2015, 8, 983
    DOI: 10.1039/C4EE03157A

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