Material descriptors for predicting thermoelectric performance

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

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

163 Scopus citations


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 (US)
Pages (from-to)983-994
Number of pages12
JournalEnergy and Environmental Science
Issue number3
StatePublished - Mar 1 2015

ASJC Scopus subject areas

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


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