Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO

We report a giant thermoelectric figure of merit ZT (up to six at 1100 K) in n-doped lanthanum oxysulphate LaSO. Thermoelectric coefficients are computed from ab initio bands within Bloch-Boltzmann theory in an energy-, chemical potential-, and temperature-dependent relaxation time approximation. Th...

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Detalles Bibliográficos
Autores: Farris, Roberta, Ricci, Francesco, Casu, Giulio, Dahliah, Diana, Hautier, Geoffroy, Rignanese, Gian-Marco, Fiorentini, Vincenzo
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2021
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/264877
Acceso en línea:http://hdl.handle.net/10261/264877
Access Level:acceso abierto
Palabra clave:Electronic structure
Thermal conductivity
Thermopower
Transport phenomena
Ab initio calculations
Boltzmann theory
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spelling Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSOFarris, RobertaRicci, FrancescoCasu, GiulioDahliah, DianaHautier, GeoffroyRignanese, Gian-MarcoFiorentini, VincenzoElectronic structureThermal conductivityThermopowerTransport phenomenaAb initio calculationsBoltzmann theoryWe report a giant thermoelectric figure of merit ZT (up to six at 1100 K) in n-doped lanthanum oxysulphate LaSO. Thermoelectric coefficients are computed from ab initio bands within Bloch-Boltzmann theory in an energy-, chemical potential-, and temperature-dependent relaxation time approximation. The lattice thermal conductivity is estimated from a model employing the ab initio phonon and Grüneisen-parameter spectrum. The main source of the large ZT is the significant power factor which correlates with a large band complexity factor. We also suggest a possible n-type dopant for the material based on ab initio calculations.Project funded by the Région Wallonne (Programmes FEDER) and from CISM and CECI for computational support. V.F., R.F., and G.C. thank CINECA for ISCRA supercomputing grants. R.F. thanks ICMN-UCL for hospitality. V.F. is on secondment leave at the Italian Embassy to Germany; his views as expressed herein are not necessarily shared by the Italian Ministry of Foreign Affairs.American Physical SocietyConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2022202220212022info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Publisher's versioninfo:eu-repo/semantics/publishedVersionhttp://hdl.handle.net/10261/264877reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Ingléshttp://doi.org/10.1103/PhysRevMaterials.5.125406Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2648772026-05-22T06:33:51Z
dc.title.none.fl_str_mv Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO
title Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO
spellingShingle Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO
Farris, Roberta
Electronic structure
Thermal conductivity
Thermopower
Transport phenomena
Ab initio calculations
Boltzmann theory
title_short Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO
title_full Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO
title_fullStr Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO
title_full_unstemmed Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO
title_sort Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO
dc.creator.none.fl_str_mv Farris, Roberta
Ricci, Francesco
Casu, Giulio
Dahliah, Diana
Hautier, Geoffroy
Rignanese, Gian-Marco
Fiorentini, Vincenzo
author Farris, Roberta
author_facet Farris, Roberta
Ricci, Francesco
Casu, Giulio
Dahliah, Diana
Hautier, Geoffroy
Rignanese, Gian-Marco
Fiorentini, Vincenzo
author_role author
author2 Ricci, Francesco
Casu, Giulio
Dahliah, Diana
Hautier, Geoffroy
Rignanese, Gian-Marco
Fiorentini, Vincenzo
author2_role author
author
author
author
author
author
dc.contributor.none.fl_str_mv Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Electronic structure
Thermal conductivity
Thermopower
Transport phenomena
Ab initio calculations
Boltzmann theory
topic Electronic structure
Thermal conductivity
Thermopower
Transport phenomena
Ab initio calculations
Boltzmann theory
description We report a giant thermoelectric figure of merit ZT (up to six at 1100 K) in n-doped lanthanum oxysulphate LaSO. Thermoelectric coefficients are computed from ab initio bands within Bloch-Boltzmann theory in an energy-, chemical potential-, and temperature-dependent relaxation time approximation. The lattice thermal conductivity is estimated from a model employing the ab initio phonon and Grüneisen-parameter spectrum. The main source of the large ZT is the significant power factor which correlates with a large band complexity factor. We also suggest a possible n-type dopant for the material based on ab initio calculations.
publishDate 2021
dc.date.none.fl_str_mv 2021
2022
2022
2022
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Publisher's version
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/264877
url http://hdl.handle.net/10261/264877
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://doi.org/10.1103/PhysRevMaterials.5.125406
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,811543

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