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Material descriptors for the discovery of efficient thermoelectrics

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Graziosi, Patrizio, Kumarasinghe, Chathurangi and Neophytou, Neophytos (2020) Material descriptors for the discovery of efficient thermoelectrics. ACS Applied Energy Materials, 3 (6). pp. 5913-5926. doi:10.1021/acsaem.0c00825 ISSN 2574-0962.

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Official URL: http://dx.doi.org/10.1021/acsaem.0c00825

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Abstract

The predictive performance screening of novel compounds can significantly promote the discovery of efficient, cheap, and nontoxic thermoelectric (TE) materials. Large efforts to implement machine-learning techniques coupled to materials databases are currently being undertaken, but the adopted computational methods can dramatically affect the outcome. With regards to electronic transport and power factor (PF) calculations, the most widely adopted and computationally efficient method is the constant relaxation time approximation (CRT). This work goes beyond the CRT and adopts the proper, full energy and momentum dependencies of electron–phonon and ionized impurity scattering to compute the electronic transport and perform PF optimization for a group of half-Heusler alloys. Then, the material parameters that determine the optimal PF based on this more advanced treatment are identified. This enables the development of a set of significantly improved descriptors that can be used in material screening studies, which offer deeper insights into the underlying nature of high-performance TE materials. We have identified nvεr/Do2mcond as the most useful and generic descriptor, a combination of the number of valleys, the dielectric constant, the conductivity effective mass, and the deformation potential for the dominant electron–phonon process. The proposed descriptors can accelerate the discovery of new efficient and environment-friendly TE materials in a much more accurate and reliable manner, and some predictions for very high-performance materials are presented.

Item Type: Journal Article
Subjects: Q Science > QC Physics
T Technology > TK Electrical engineering. Electronics Nuclear engineering
Divisions: Faculty of Science, Engineering and Medicine > Engineering > Engineering
Library of Congress Subject Headings (LCSH): Thermoelectricity , Thermoelectric materials , Electrical engineering -- Materials
Journal or Publication Title: ACS Applied Energy Materials
Publisher: American Chemical Society
ISSN: 2574-0962
Official Date: 22 June 2020
Dates:
DateEvent
22 June 2020Published
22 May 2020Available
22 May 2020Accepted
Volume: 3
Number: 6
Page Range: pp. 5913-5926
DOI: 10.1021/acsaem.0c00825
Status: Peer Reviewed
Publication Status: Published
Reuse Statement (publisher, data, author rights): “This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Applied Energy Materials, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [insert ACS Articles on Request author-directed link to Published Work, see http://pubs.acs.org/page/policy/articlesonrequest/index.html].”
Access rights to Published version: Restricted or Subscription Access
Description:

NOTICE : There is a correction to this article:
ACS Appl. Energy Mater. 2021, 4, 1, 1033
Publication Date: December 22, 2020
https://doi.org/10.1021/acsaem.0c03079
Copyright © 2020American Chemical Society

Date of first compliant deposit: 11 June 2020
Date of first compliant Open Access: 22 May 2021
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
788465 European Commissionhttp://dx.doi.org/10.13039/501100000780
678763Horizon 2020 Framework Programmehttp://dx.doi.org/10.13039/100010661

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