Electron-phonon coupling and electronic thermoelectric properties of n-type PbTe driven near the soft-mode phase transition via lattice expansion

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dc.contributor.authorCao, Jiang
dc.contributor.authorDangić, Đorđe
dc.contributor.authorQuerales-Flores, José D.
dc.contributor.authorFahy, Stephen B.
dc.contributor.authorSavić, Ivana
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderEuropean Regional Development Funden
dc.contributor.funderNatural Science Foundation of Jiangsu Provinceen
dc.date.accessioned2021-07-22T08:47:35Z
dc.date.available2021-07-22T08:47:35Z
dc.date.issued2021-07-12
dc.date.updated2021-07-22T08:29:48Z
dc.description.abstractIV–VI materials are some of the most efficient bulk thermoelectric materials due to their proximity to soft-mode phase transitions, which leads to low lattice thermal conductivity. It has been shown that the lattice thermal conductivity of PbTe can be considerably reduced by bringing PbTe closer to the phase transition, e.g., via lattice expansion. However, the effect of soft phonon modes on the electronic thermoelectric properties of such a system remains unknown. Using first-principles calculations, we show that the soft zone-center transverse optical phonons do not deteriorate the electronic thermoelectric properties of PbTe driven closer to the phase transition via lattice expansion due to external stress, and thus they enhance the thermoelectric figure of merit. We find that the optical deformation potentials change very weakly as the proximity to the phase transition increases, but the population and scattering phase space of soft phonon modes increase. Nevertheless, scattering between electronic states near the band edge and soft optical phonons remains relatively weak even very near the phase transition.en
dc.description.sponsorshipNatural Science Foundation of Jiangsu Province (Grant No. BK20180456)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid045202en
dc.identifier.citationCao, J., Dangić, Đ., Querales-Flores, J. D., Fahy, S. and Savić, I. (2021) 'Electron-phonon coupling and electronic thermoelectric properties of n-type PbTe driven near the soft-mode phase transition via lattice expansion', Physical Review B, 104, 045202 (8pp). doi: 10.1103/PhysRevB.104.045202en
dc.identifier.doi10.1103/PhysRevB.104.045202en
dc.identifier.eissn2469-9969
dc.identifier.endpage8en
dc.identifier.issn469-9950
dc.identifier.journaltitlePhysical Review Ben
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/11584
dc.identifier.volume104en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
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© 2021, American Physical Society. All rights reserved.en
dc.subjectElectron-phonon couplingen
dc.subjectElectronic thermoelectric propertiesen
dc.subjectn-type PbTeen
dc.subjectSoft-mode phase transitionen
dc.subjectLattice expansionen
dc.titleElectron-phonon coupling and electronic thermoelectric properties of n-type PbTe driven near the soft-mode phase transition via lattice expansionen
dc.typeArticle (peer-reviewed)en
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