Mapping experimental electronic transport measurements on appropriate band structure models

ORAL

Abstract

For several years, established guiding principles based on effective masses, carrier density, and constant relaxation time have been heuristically used to interpret trends in the power factor. In spite of many simplifying assumptions, the Sommerfeld model has became a standard for thermoelectricity. To verify and validate this interpretative approach we have developed a software tool that, using experimental electronic transport data, leads to band structure parameters that can then be compared with first principles calculations. We present our software tool by illustrating few specific examples for complex sulfides.

*We acknowledges collaboration within the AFLOW Consortium (www.aflow.org) under the sponsorship of DOD-ONR (Grants N000141310635 and N000141512266).

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Presenters

  • T. Ethan Stearns

    • Department Physics and Science of Advanced Materials Program, Central Michigan University

Authors

  • T. Ethan Stearns

    • Department Physics and Science of Advanced Materials Program, Central Michigan University

  • Andrew R Supka

    • Department of Physics and Science of Advanced Materials Program, Central Michigan University
    • Dept. of Physics and Science of Advanced Materials Program, Central Michigan University
    • Department Physics and Science of Advanced Materials Program, Central Michigan University
    • Department of Physics and Science of Advanced Materials Program, Central Michigan University, Mt. Pleasant, MI, USA

  • Nicholas A Mecholsky

    • Department of Physics, Catholic University of America

  • Marco Buongiorno Nardelli

    • Department of Physics and Department of Chemistry, University of North Texas
    • Department of Physics, University of North Texas, Denton, TX
    • Department of Physics, University of North Texas
    • Physics, University of North Texas, Denton, TX, USA
    • University of North Texas
    • Univ. North Texas

  • Stefano Curtarolo

    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University
    • Mechanical Engineering and Materials Science, Duke University
    • Materials Science and Engineering, Center for Materials Genomics, Duke University, Durham, NC
    • Center for Materials Genomics, Duke University
    • Duke University
    • Department of Mechanical Engineering and Materials Science, Duke University
    • Materials Science, Electrical Engineering, Physics and Chemistry, Duke University, Durham, NC, USA

  • Marco Fornari

    • Department of Physics and Science of Advanced Materials Program, Central Michigan University
    • Dept. of Physics and Science of Advanced Materials Program, Central Michigan University
    • Department Physics and Science of Advanced Materials Program, Central Michigan University
    • Central Michigan University