Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session R21: Thermoelectric Materials
8:00 AM–10:36 AM,
Thursday, March 5, 2020
Room: 302
Sponsoring
Unit:
GERA
Chair: Steve Cronin, Univ of Southern California
Abstract: R21.00006 : Lessons from a thermoelectric transport trend study on half-Heusler alloys*
View Presentation
Abstract
Presenter:
Kristian Berland
(Faculty of Science and Technology, Norwegian University of Life Sciencies)
Authors:
Kristian Berland
(Faculty of Science and Technology, Norwegian University of Life Sciencies)
Ole Martin Løvvik
(SINTEF)
have been studied theoretically [J. App. Phys. 126, 145102 (2019)]. The electronic transport properties were calculated with density functional theory (DFT) and Boltzmann transport equations (BTE) at the hybrid functional level utilizing a recently developed k.p-based interpolation scheme [J. App. Phys 123, 205703 (2018)]. Phonon transport properties were calculated with the temperature-dependent effective potential (TDEP) method, including alloy and grain-boundary scattering.
Our trend study provides a number of key lessons:
1) Electronic band structures show much variation and there is, in particular, the potential for n-type Half Heusler with higher ZT.
2) The predicted thermoelectric properties are quite sensitive to the choice of exchange-correlation potential.
3) The thermal conductivity of a pure material is a poor indicator of the final thermal conductivity once other scattering mechanisms are included.
4) Sub-lattice alloying is generally more effective on the Z site than on the X site.
These findings provide valuable insights for more realistic high-thruput assessments of thermoelectric properties.
*THELMA, NOTUR
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