Giant thermoelectric power factor in charged ferroelectric domain walls of GeTe with Van Hove singularities

Abstract Increasing the Seebeck coefficient S in thermoelectric materials usually drastically decreases the electrical conductivity σ, making significant enhancement of the thermoelectric power factor σ S 2 extremelly challenging. Here we predict, using first-principles calculations, that the extrao...

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Autores principales:	Ðorđe Dangić, Stephen Fahy, Ivana Savić
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/abcd6e820021425db4f6b29062122fab
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spelling	oai:doaj.org-article:abcd6e820021425db4f6b29062122fab2021-12-02T12:40:37ZGiant thermoelectric power factor in charged ferroelectric domain walls of GeTe with Van Hove singularities10.1038/s41524-020-00468-32057-3960https://doaj.org/article/abcd6e820021425db4f6b29062122fab2020-12-01T00:00:00Zhttps://doi.org/10.1038/s41524-020-00468-3https://doaj.org/toc/2057-3960Abstract Increasing the Seebeck coefficient S in thermoelectric materials usually drastically decreases the electrical conductivity σ, making significant enhancement of the thermoelectric power factor σ S 2 extremelly challenging. Here we predict, using first-principles calculations, that the extraordinary properties of charged ferroelectric domain walls (DWs) in GeTe enable a five-fold increase of σ S 2 in the DW plane compared to bulk. The key reasons for this enhancement are the confinement of free charge carriers at the DWs and Van Hove singularities in the DW electronic band structure near the Fermi level. These effects lead to an increased energy dependence of the DW electronic transport properties, resulting in more than a two-fold increase of S with respect to bulk, without considerably degrading the in-plane σ. We propose a design of a nano-thermoelectric device that utilizes the exceptional thermoelectric properties of charged ferroelectric DWs. Our findings should inspire further investigation of ferroelectric DWs as efficient thermoelectric materials.Ðorđe DangićStephen FahyIvana SavićNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 6, Iss 1, Pp 1-8 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Ðorđe Dangić Stephen Fahy Ivana Savić Giant thermoelectric power factor in charged ferroelectric domain walls of GeTe with Van Hove singularities
description	Abstract Increasing the Seebeck coefficient S in thermoelectric materials usually drastically decreases the electrical conductivity σ, making significant enhancement of the thermoelectric power factor σ S 2 extremelly challenging. Here we predict, using first-principles calculations, that the extraordinary properties of charged ferroelectric domain walls (DWs) in GeTe enable a five-fold increase of σ S 2 in the DW plane compared to bulk. The key reasons for this enhancement are the confinement of free charge carriers at the DWs and Van Hove singularities in the DW electronic band structure near the Fermi level. These effects lead to an increased energy dependence of the DW electronic transport properties, resulting in more than a two-fold increase of S with respect to bulk, without considerably degrading the in-plane σ. We propose a design of a nano-thermoelectric device that utilizes the exceptional thermoelectric properties of charged ferroelectric DWs. Our findings should inspire further investigation of ferroelectric DWs as efficient thermoelectric materials.
format	article
author	Ðorđe Dangić Stephen Fahy Ivana Savić
author_facet	Ðorđe Dangić Stephen Fahy Ivana Savić
author_sort	Ðorđe Dangić
title	Giant thermoelectric power factor in charged ferroelectric domain walls of GeTe with Van Hove singularities
title_short	Giant thermoelectric power factor in charged ferroelectric domain walls of GeTe with Van Hove singularities
title_full	Giant thermoelectric power factor in charged ferroelectric domain walls of GeTe with Van Hove singularities
title_fullStr	Giant thermoelectric power factor in charged ferroelectric domain walls of GeTe with Van Hove singularities
title_full_unstemmed	Giant thermoelectric power factor in charged ferroelectric domain walls of GeTe with Van Hove singularities
title_sort	giant thermoelectric power factor in charged ferroelectric domain walls of gete with van hove singularities
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/abcd6e820021425db4f6b29062122fab
work_keys_str_mv	AT ðorđedangic giantthermoelectricpowerfactorinchargedferroelectricdomainwallsofgetewithvanhovesingularities AT stephenfahy giantthermoelectricpowerfactorinchargedferroelectricdomainwallsofgetewithvanhovesingularities AT ivanasavic giantthermoelectricpowerfactorinchargedferroelectricdomainwallsofgetewithvanhovesingularities
_version_	1718393758833180672

Giant thermoelectric power factor in charged ferroelectric domain walls of GeTe with Van Hove singularities

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