Electron-phonon scattering and thermoelectric transport in p-type PbTe from first principles

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dc.contributor.authorD'Souza, Ransell
dc.contributor.authorCao, Jiang
dc.contributor.authorQuerales-Flores, José D.
dc.contributor.authorFahy, Stephen B.
dc.contributor.authorSavic, Ivana
dc.contributor.funderHorizon 2020en
dc.contributor.funderScience Foundation Irelanden
dc.date.accessioned2021-11-26T15:37:01Z
dc.date.available2021-11-26T15:37:01Z
dc.date.issued2020-09-23
dc.description.abstractWe present a first-principles-based model of electron-phonon scattering mechanisms and thermoelectric transport at the L and Σ valleys in p-type PbTe, accounting for their thermally induced shifts. Our calculated values of all thermoelectric transport parameters at room temperature are in very good agreement with experiments for a wide range of doping concentrations. Scattering due to longitudinal optical phonons is the main scattering mechanism in p-type PbTe, while scattering due to transverse optical modes is the weakest. The L valleys contribute most to thermoelectric transport at 300 K due to the sizable energy difference between the L and Σ valleys. We show that both scattering between the L and Σ valleys and additional transport channels of the Σ valleys are beneficial for the overall thermoelectric performance of p-type PbTe at 300 K. Our findings thus support the idea that materials with high valley degeneracy may be good thermoelectrics.en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid115204en
dc.identifier.citationD'Souza, R., Cao, J., Querales-Flores, J. D., Fahy, S. B and Savic, I. (2020) 'Electron-phonon scattering and thermoelectric transport in p-type PbTe from first principles', Physical Review B, 102, 115204 (14pp). doi: 10.1103/PhysRevB.102.115204en
dc.identifier.doi10.1103/PhysRevB.102.115204en
dc.identifier.eissn2469-9969
dc.identifier.endpage14en
dc.identifier.issn2469-9950
dc.identifier.journaltitlePhysical Review Ben
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/12276
dc.identifier.volume102en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.projectinfo:eu-repo/grantAgreement/EC/H2020::MSCA-COFUND-FP/713567/EU/Cutting Edge Training - Cutting Edge Technology/EDGEen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Investigator Programme/15/IA/3160/IE/Thermoelectric efficiency of IV-VI and V2-VI3 materials driven near phase transitions/en
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Research Centres/13/RC/2077/IE/CONNECT: The Centre for Future Networks & Communications/en
dc.rights© 2020, American Physical Society. All rights reserved.en
dc.subjectElectron diffractionen
dc.subjectElectron scatteringen
dc.subjectElectron-phonon interactionsen
dc.subjectIV-VI semiconductorsen
dc.subjectLandformsen
dc.subjectLead compoundsen
dc.subjectPhonon scatteringen
dc.subjectThermoelectricityen
dc.subjectDoping concentrationen
dc.subjectElectron phonon scatteringen
dc.subjectEnergy differencesen
dc.subjectLongitudinal optical phononsen
dc.subjectScattering mechanismsen
dc.subjectThermoelectric performanceen
dc.subjectThermoelectric transporten
dc.subjectTransverse optical modesen
dc.subjectTellurium compoundsen
dc.titleElectron-phonon scattering and thermoelectric transport in p-type PbTe from first principlesen
dc.typeArticle (peer-reviewed)en
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