Thermoelectric properties of IV–VI-based heterostructures and superlattices

Detalhes bibliográficos
Autor(a) principal: Borges, P. D.
Data de Publicação: 2015
Outros Autores: Petersen, J. E., Scolfaro, L., Leite Alves, H. W., Myers, T. H.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: LOCUS Repositório Institucional da UFV
Texto Completo: https://doi.org/10.1016/j.jssc.2015.03.027
http://www.locus.ufv.br/handle/123456789/21609
Resumo: Doping in a manner that introduces anisotropy in order to reduce thermal conductivity is a significant focus in thermoelectric research today. By solving the semiclassical Boltzmann transport equations in the constant scattering time (τ) approximation, in conjunction with ab initio electronic structure calculations, within Density Functional Theory, we compare the Seebeck coefficient (S) and figure of merit (ZT) of bulk PbTe to PbTe/SnTe/PbTe heterostructures and PbTe doping superlattices (SLs) with periodically doped planes. Bismuth and Thallium were used as the n- and p-type impurities, respectively. The effects of carrier concentration are considered via chemical potential variation in a rigid band approximation. The impurity bands near the Fermi level in the electronic structure of PbTe SLs are of Tl s- and Bi p-character, and this feature is independent of the doping concentration or the distance between impurity planes. We observe the impurity bands to have a metallic nature in the directions perpendicular to the doping planes, yet no improvement on the values of ZT is found when compared to bulk PbTe. For the PbTe/SnTe/PbTe heterostructures, the calculated S presents good agreement with recent experimental data, and an anisotropic behavior is observed for low carrier concentrations (n<1018 cm−3). A large value of ZT|| (parallel to the growth direction) of 3.0 is predicted for n=4.7×1018 cm−3 and T=700 K, whereas ZTp (perpendicular to the growth direction) is found to peak at 1.5 for n=1.7×1017 cm−3. Both electrical conductivity enhancement and thermal conductivity reduction are analyzed.
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spelling Borges, P. D.Petersen, J. E.Scolfaro, L.Leite Alves, H. W.Myers, T. H.2018-09-04T11:08:49Z2018-09-04T11:08:49Z2015-0700224596https://doi.org/10.1016/j.jssc.2015.03.027http://www.locus.ufv.br/handle/123456789/21609Doping in a manner that introduces anisotropy in order to reduce thermal conductivity is a significant focus in thermoelectric research today. By solving the semiclassical Boltzmann transport equations in the constant scattering time (τ) approximation, in conjunction with ab initio electronic structure calculations, within Density Functional Theory, we compare the Seebeck coefficient (S) and figure of merit (ZT) of bulk PbTe to PbTe/SnTe/PbTe heterostructures and PbTe doping superlattices (SLs) with periodically doped planes. Bismuth and Thallium were used as the n- and p-type impurities, respectively. The effects of carrier concentration are considered via chemical potential variation in a rigid band approximation. The impurity bands near the Fermi level in the electronic structure of PbTe SLs are of Tl s- and Bi p-character, and this feature is independent of the doping concentration or the distance between impurity planes. We observe the impurity bands to have a metallic nature in the directions perpendicular to the doping planes, yet no improvement on the values of ZT is found when compared to bulk PbTe. For the PbTe/SnTe/PbTe heterostructures, the calculated S presents good agreement with recent experimental data, and an anisotropic behavior is observed for low carrier concentrations (n<1018 cm−3). A large value of ZT|| (parallel to the growth direction) of 3.0 is predicted for n=4.7×1018 cm−3 and T=700 K, whereas ZTp (perpendicular to the growth direction) is found to peak at 1.5 for n=1.7×1017 cm−3. Both electrical conductivity enhancement and thermal conductivity reduction are analyzed.engJournal of Solid State Chemistryv. 227, p. 123- 131, july 2015Elsevier Inc.info:eu-repo/semantics/openAccessThermoelectric materialsIV–VI-Based superlatticesAb initio calculationsBoltzmann transportThermoelectric properties of IV–VI-based heterostructures and superlatticesinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfreponame:LOCUS Repositório Institucional da UFVinstname:Universidade Federal de Viçosa (UFV)instacron:UFVORIGINALartigo.pdfartigo.pdfTexto completoapplication/pdf3180440https://locus.ufv.br//bitstream/123456789/21609/1/artigo.pdfb3051f047dc7f58845cc81d360be2179MD51LICENSElicense.txtlicense.txttext/plain; charset=utf-81748https://locus.ufv.br//bitstream/123456789/21609/2/license.txt8a4605be74aa9ea9d79846c1fba20a33MD52THUMBNAILartigo.pdf.jpgartigo.pdf.jpgIM Thumbnailimage/jpeg6649https://locus.ufv.br//bitstream/123456789/21609/3/artigo.pdf.jpgc919d1817621629a5151849cd22bb989MD53123456789/216092018-09-04 23:00:41.589oai:locus.ufv.br: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Repositório InstitucionalPUBhttps://www.locus.ufv.br/oai/requestfabiojreis@ufv.bropendoar:21452018-09-05T02:00:41LOCUS Repositório Institucional da UFV - Universidade Federal de Viçosa (UFV)false
dc.title.en.fl_str_mv Thermoelectric properties of IV–VI-based heterostructures and superlattices
title Thermoelectric properties of IV–VI-based heterostructures and superlattices
spellingShingle Thermoelectric properties of IV–VI-based heterostructures and superlattices
Borges, P. D.
Thermoelectric materials
IV–VI-Based superlattices
Ab initio calculations
Boltzmann transport
title_short Thermoelectric properties of IV–VI-based heterostructures and superlattices
title_full Thermoelectric properties of IV–VI-based heterostructures and superlattices
title_fullStr Thermoelectric properties of IV–VI-based heterostructures and superlattices
title_full_unstemmed Thermoelectric properties of IV–VI-based heterostructures and superlattices
title_sort Thermoelectric properties of IV–VI-based heterostructures and superlattices
author Borges, P. D.
author_facet Borges, P. D.
Petersen, J. E.
Scolfaro, L.
Leite Alves, H. W.
Myers, T. H.
author_role author
author2 Petersen, J. E.
Scolfaro, L.
Leite Alves, H. W.
Myers, T. H.
author2_role author
author
author
author
dc.contributor.author.fl_str_mv Borges, P. D.
Petersen, J. E.
Scolfaro, L.
Leite Alves, H. W.
Myers, T. H.
dc.subject.pt-BR.fl_str_mv Thermoelectric materials
IV–VI-Based superlattices
Ab initio calculations
Boltzmann transport
topic Thermoelectric materials
IV–VI-Based superlattices
Ab initio calculations
Boltzmann transport
description Doping in a manner that introduces anisotropy in order to reduce thermal conductivity is a significant focus in thermoelectric research today. By solving the semiclassical Boltzmann transport equations in the constant scattering time (τ) approximation, in conjunction with ab initio electronic structure calculations, within Density Functional Theory, we compare the Seebeck coefficient (S) and figure of merit (ZT) of bulk PbTe to PbTe/SnTe/PbTe heterostructures and PbTe doping superlattices (SLs) with periodically doped planes. Bismuth and Thallium were used as the n- and p-type impurities, respectively. The effects of carrier concentration are considered via chemical potential variation in a rigid band approximation. The impurity bands near the Fermi level in the electronic structure of PbTe SLs are of Tl s- and Bi p-character, and this feature is independent of the doping concentration or the distance between impurity planes. We observe the impurity bands to have a metallic nature in the directions perpendicular to the doping planes, yet no improvement on the values of ZT is found when compared to bulk PbTe. For the PbTe/SnTe/PbTe heterostructures, the calculated S presents good agreement with recent experimental data, and an anisotropic behavior is observed for low carrier concentrations (n<1018 cm−3). A large value of ZT|| (parallel to the growth direction) of 3.0 is predicted for n=4.7×1018 cm−3 and T=700 K, whereas ZTp (perpendicular to the growth direction) is found to peak at 1.5 for n=1.7×1017 cm−3. Both electrical conductivity enhancement and thermal conductivity reduction are analyzed.
publishDate 2015
dc.date.issued.fl_str_mv 2015-07
dc.date.accessioned.fl_str_mv 2018-09-04T11:08:49Z
dc.date.available.fl_str_mv 2018-09-04T11:08:49Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
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dc.identifier.uri.fl_str_mv https://doi.org/10.1016/j.jssc.2015.03.027
http://www.locus.ufv.br/handle/123456789/21609
dc.identifier.issn.none.fl_str_mv 00224596
identifier_str_mv 00224596
url https://doi.org/10.1016/j.jssc.2015.03.027
http://www.locus.ufv.br/handle/123456789/21609
dc.language.iso.fl_str_mv eng
language eng
dc.relation.ispartofseries.pt-BR.fl_str_mv v. 227, p. 123- 131, july 2015
dc.rights.driver.fl_str_mv Elsevier Inc.
info:eu-repo/semantics/openAccess
rights_invalid_str_mv Elsevier Inc.
eu_rights_str_mv openAccess
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dc.publisher.none.fl_str_mv Journal of Solid State Chemistry
publisher.none.fl_str_mv Journal of Solid State Chemistry
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