High-Performance Thermoelectric Oxides Based on Spinel Structure

Assadi, MHN; Gutiérrez Moreno, JJ; Fronzi, M

High-Performance Thermoelectric Oxides Based on Spinel Structure

Assadi, MHN Gutiérrez Moreno, JJ Fronzi, M

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Publisher:: AMER CHEMICAL SOC
Publication Type:: Journal Article
Citation:: ACS Applied Energy Materials, 2020, 3, (6), pp. 5666-5674
Issue Date:: 2020-06-22

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Field	Value	Language
dc.contributor.author	Assadi, MHN
dc.contributor.author	Gutiérrez Moreno, JJ
dc.contributor.author	Fronzi, M https://orcid.org/0000-0001-7855-9216
dc.date.accessioned	2020-08-17T01:40:19Z
dc.date.available	2021-08-12T19:00:54Z
dc.date.issued	2020-06-22
dc.identifier.citation	ACS Applied Energy Materials, 2020, 3, (6), pp. 5666-5674
dc.identifier.issn	2574-0962
dc.identifier.issn	2574-0962
dc.identifier.uri	http://hdl.handle.net/10453/142134
dc.description.abstract	© 2020 American Chemical Society. High-performance thermoelectric oxides could offer a great energy solution for integrated and embedded applications in sensing and electronics industries. Oxides, however, often suffer from low Seebeck coefficient when compared with other classes of thermoelectric materials. In search of high-performance thermoelectric oxides, we present a comprehensive density functional investigation, based on GGA+U formalism, surveying the 3d and 4d transition-metal-containing ferrites of the spinel structure. Consequently, we predict MnFe2O4 and RhFe2O4 have Seebeck coefficients of ±600 μV K-1 at near room temperature, achieved by light hole and electron doping. Furthermore, CrFe2O4 and MoFe2O4 have even higher ambient Seebeck coefficients at ±700 μV K-1. In the latter compounds, the Seebeck coefficient is approximately a flat function of temperature up to ∼700 K, offering a tremendous operational convenience. Additionally, MoFe2O4 doped with 1019 holes/cm3 has a calculated thermoelectric power factor of 689.81 μW K-2 m-1 at 300 K and 455.67 μW K-2 m-1 at 600 K. The thermoelectric properties predicted here can bring these thermoelectric oxides to applications at lower temperatures traditionally fulfilled by more toxic and otherwise burdensome materials.
dc.language	English
dc.publisher	AMER CHEMICAL SOC
dc.relation.ispartof	ACS Applied Energy Materials
dc.relation.hasversion	Accepted manuscript version	en
dc.relation.isbasedon	10.1021/acsaem.0c00640
dc.rights	info:eu-repo/semantics/embargoedAccess
dc.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 https://doi.org/10.1021/acsaem.0c00640	en
dc.title	High-Performance Thermoelectric Oxides Based on Spinel Structure
dc.type	Journal Article
utslib.citation.volume	3
pubs.organisational-group	/University of Technology Sydney/Faculty of Science
pubs.organisational-group	/University of Technology Sydney
utslib.copyright.status	open_access	*
dc.date.updated	2020-08-17T01:40:04Z
pubs.issue	6
pubs.publication-status	Published
pubs.volume	3
utslib.citation.issue	6

Abstract:

© 2020 American Chemical Society. High-performance thermoelectric oxides could offer a great energy solution for integrated and embedded applications in sensing and electronics industries. Oxides, however, often suffer from low Seebeck coefficient when compared with other classes of thermoelectric materials. In search of high-performance thermoelectric oxides, we present a comprehensive density functional investigation, based on GGA+U formalism, surveying the 3d and 4d transition-metal-containing ferrites of the spinel structure. Consequently, we predict MnFe2O4 and RhFe2O4 have Seebeck coefficients of ±600 μV K-1 at near room temperature, achieved by light hole and electron doping. Furthermore, CrFe2O4 and MoFe2O4 have even higher ambient Seebeck coefficients at ±700 μV K-1. In the latter compounds, the Seebeck coefficient is approximately a flat function of temperature up to ∼700 K, offering a tremendous operational convenience. Additionally, MoFe2O4 doped with 1019 holes/cm3 has a calculated thermoelectric power factor of 689.81 μW K-2 m-1 at 300 K and 455.67 μW K-2 m-1 at 600 K. The thermoelectric properties predicted here can bring these thermoelectric oxides to applications at lower temperatures traditionally fulfilled by more toxic and otherwise burdensome materials.

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http://hdl.handle.net/10453/142134