Material Descriptors for Predicting Thermoelectric Performance

Prashun Gorai, Vladan Stevanovic, Eric Toberer, Jun Yan, Brenden Ortiz, Sam Miller, Scott Barnett, Thomas Mason

Research output: Contribution to journalArticlepeer-review


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 ..beta..SE. We assess the predictive power of ..beta..SE against a range of known thermoelectric materials, as well as demonstrate its use in high-throughput screening for promising candidate materials.
Original languageAmerican English
Pages (from-to)983-994
Number of pages12
JournalEnergy and Environmental Science
Issue number3
StatePublished - 2015

NREL Publication Number

  • NREL/JA-5K00-64058


  • thermoelectric materials
  • transport properties


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