Accelerated Screening of Thermoelectric Materials by First‐Principles Computations of Electron–Phonon Scattering

Samsonidze, Georgy; Kozinsky, Boris

doi:10.1002/aenm.201800246

Title: Accelerated Screening of Thermoelectric Materials by First‐Principles Computations of Electron–Phonon Scattering

Journal Article · Fri Apr 20 00:00:00 EDT 2018 · Advanced Energy Materials

DOI:https://doi.org/10.1002/aenm.201800246· OSTI ID:1434067

^[1]; Kozinsky, Boris ^[2]

Research and Technology Center Robert Bosch LLC Cambridge MA 02139 USA
Research and Technology Center Robert Bosch LLC Cambridge MA 02139 USA, John A. Paulson School of Engineering and Applied Sciences Harvard University Cambridge MA 02138 USA

Abstract Recent discoveries of new materials for thermoelectric energy conversion are enabled by efficient prediction of the materials' performance from first‐principles, without empirically fitted parameters. The novel simplified approach for computing electronic transport properties is described, which achieves good accuracy and transferability while greatly reducing complexity and computation cost compared to the existing methods. The first‐principles calculations of the electron–phonon coupling demonstrate that the energy dependence of the electron relaxation time varies significantly with chemical composition and carrier concentration, suggesting that it is necessary to go beyond the commonly used approximations to screen and optimize materials' composition, carrier concentration, and microstructure. The new method is verified using high accuracy computations and validated with experimental data before applying it to screen and discover promising compositions in the space of half‐Heusler alloys. By analyzing data trends the effective electron mass is identified as the single best general descriptor determining material' performance. The Lorenz number is computed from first principles and the universality of the Wiedemann–Franz law in thermoelectrics is discussed.

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Sponsoring Organization:: USDOE

Grant/Contract Number:: DE‐EE0004840

OSTI ID:: 1434067

Journal Information:: Advanced Energy Materials, Journal Name: Advanced Energy Materials Vol. 8 Journal Issue: 20; ISSN 1614-6832

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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Cited by: 74 works

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