TE Design Lab: A virtual laboratory for thermoelectric material design

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

Research output: Contribution to journalArticle

49 Citations (Scopus)

Abstract

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
Volume112
DOIs
Publication statusPublished - Feb 1 2016

Fingerprint

Virtual Laboratory
Material Design
thermoelectric materials
Waste heat utilization
Refrigeration
waste heat
commercialization
ranking
Materials properties
Compaction
figure of merit
resources
Electrons
recovery
Ab Initio Calculations
solid state
Phonon
Design
Material Properties
Web-based

Keywords

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

ASJC Scopus subject areas

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

Cite this

TE Design Lab : A virtual laboratory for thermoelectric material design. / Gorai, Prashun; Gao, Duanfeng; Ortiz, Brenden; Miller, Sam; Barnett, Scott A.; Mason, Thomas O; Lv, Qin; Stevanović, Vladan; Toberer, Eric S.

In: Computational Materials Science, Vol. 112, 01.02.2016, p. 368-376.

Research output: Contribution to journalArticle

Gorai, P, Gao, D, Ortiz, B, Miller, S, Barnett, SA, Mason, TO, Lv, Q, Stevanović, V & Toberer, ES 2016, 'TE Design Lab: A virtual laboratory for thermoelectric material design', Computational Materials Science, vol. 112, pp. 368-376. https://doi.org/10.1016/j.commatsci.2015.11.006
Gorai, Prashun ; Gao, Duanfeng ; Ortiz, Brenden ; Miller, Sam ; Barnett, Scott A. ; Mason, Thomas O ; Lv, Qin ; Stevanović, Vladan ; Toberer, Eric S. / TE Design Lab : A virtual laboratory for thermoelectric material design. In: Computational Materials Science. 2016 ; Vol. 112. pp. 368-376.
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