Material descriptors for predicting thermoelectric performance

Jun Yan, Prashun Gorai, Brenden Ortiz, Sam Miller, Scott A. Barnett, Thomas O Mason, Vladan Stevanović, Eric S. Toberer

Research output: Contribution to journalArticle

100 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)983-994
Number of pages12
JournalEnergy and Environmental Science
Volume8
Issue number3
DOIs
Publication statusPublished - Mar 1 2015

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Throughput
Electron transport properties
Carrier mobility
thermal conductivity
Thermal conductivity
Materials properties
Screening
electron
Electrons
material
new material
calculation
screening

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Environmental Chemistry
  • Pollution
  • Nuclear Energy and Engineering

Cite this

Yan, J., Gorai, P., Ortiz, B., Miller, S., Barnett, S. A., Mason, T. O., ... Toberer, E. S. (2015). Material descriptors for predicting thermoelectric performance. Energy and Environmental Science, 8(3), 983-994. https://doi.org/10.1039/c4ee03157a

Material descriptors for predicting thermoelectric performance. / Yan, Jun; Gorai, Prashun; Ortiz, Brenden; Miller, Sam; Barnett, Scott A.; Mason, Thomas O; Stevanović, Vladan; Toberer, Eric S.

In: Energy and Environmental Science, Vol. 8, No. 3, 01.03.2015, p. 983-994.

Research output: Contribution to journalArticle

Yan, J, Gorai, P, Ortiz, B, Miller, S, Barnett, SA, Mason, TO, Stevanović, V & Toberer, ES 2015, 'Material descriptors for predicting thermoelectric performance', Energy and Environmental Science, vol. 8, no. 3, pp. 983-994. https://doi.org/10.1039/c4ee03157a
Yan, Jun ; Gorai, Prashun ; Ortiz, Brenden ; Miller, Sam ; Barnett, Scott A. ; Mason, Thomas O ; Stevanović, Vladan ; Toberer, Eric S. / Material descriptors for predicting thermoelectric performance. In: Energy and Environmental Science. 2015 ; Vol. 8, No. 3. pp. 983-994.
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