TE Design Lab: A virtual laboratory for thermoelectric material design

Prashun Gorai, Duanfeng Gao, Brenden Ortiz, Sam Miller, Scott A. Barnett, Thomas Mason, Qin Lv, Vladan Stevanović, Eric S. Toberer

Research output: Contribution to journalArticlepeer-review

64 Citations (Scopus)


The discovery of advanced thermoelectric materials is the key bottleneck limiting the commercialization of solid-state technology for waste heat recovery and compression-free refrigeration. Computationally-driven approaches can accelerate the discovery of new thermoelectric materials and provide insights into the underlying structure-property relations that govern thermoelectric performance. We present TE Design Lab (www.tedesignlab.org), a thermoelectrics-focused virtual laboratory that contains calculated thermoelectric properties as well as performance rankings based on a metric (Yan et al., 2015) that combines ab initio calculations and modeled electron and phonon transport to offer a reliable assessment of the intrinsic material properties that govern the thermoelectric figure of merit zT. Another useful component of TE Design Lab is the suite of interactive web-based tools that enable users to mine the raw data and unearth new structure-property relations. Examples that illustrate this utility are presented. With the goal of establishing a close partnership between experiments and computations, TE Design Lab also offers resources to analyze raw experimental thermoelectric data and contribute them to the open access database.

Original languageEnglish
Pages (from-to)368-376
Number of pages9
JournalComputational Materials Science
Publication statusPublished - Feb 1 2016


  • High-throughput
  • Materials genome initiative
  • TE Design Lab
  • Thermoelectrics

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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