Dominant electron-phonon scattering mechanisms in n-type PbTe from first principles

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dc.contributor.authorCao, Jiang
dc.contributor.authorQuerales-Flores, José D.
dc.contributor.authorMurphy, Aoife R.
dc.contributor.authorFahy, Stephen B.
dc.contributor.authorSavić, Ivana
dc.date.accessioned2019-01-11T12:53:41Z
dc.date.available2019-01-11T12:53:41Z
dc.date.issued2018-11-05
dc.date.updated2019-01-11T12:39:18Z
dc.description.abstractWe present an ab initio study that identifies the main electron-phonon scattering channels in n-type PbTe. We develop an electronic transport model based on the Boltzmann transport equation within the transport relaxation time approximation, fully parametrized from first-principles calculations that accurately describe the dispersion of the electronic bands near the band gap. Our computed electronic mobility as a function of temperature and carrier concentration is in good agreement with experiments. We show that longitudinal optical phonon scattering dominates electronic transport in n-type PbTe, while acoustic phonon scattering is relatively weak. We find that scattering due to soft transverse optical phonons is by far the weakest scattering mechanism, due to the symmetry-forbidden scattering between the conduction band minima and the zone center soft modes. Soft phonons thus play the key role in the high thermoelectric figure of merit of n-type PbTe: they do not degrade its electronic transport properties although they strongly suppress the lattice thermal conductivity. Our results suggest that materials like PbTe with soft modes that are weakly coupled with the electronic states relevant for transport may be promising candidates for efficient thermoelectric materials.en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationCao, J., Querales-Flores, J. D., Murphy, A. R., Fahy, S. and Savić, I. (2018) 'Dominant electron-phonon scattering mechanisms in n-type PbTe from first principles', Physical Review B, 98(20), 205202 (12pp). doi:10.1103/PhysRevB.98.205202en
dc.identifier.doi10.1103/PhysRevB.98.205202
dc.identifier.endpage205202-12en
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.issued20en
dc.identifier.journaltitlePhysical Review Ben
dc.identifier.startpage205202-1en
dc.identifier.urihttps://hdl.handle.net/10468/7288
dc.identifier.volume98en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.urihttps://link.aps.org/doi/10.1103/PhysRevB.98.205202
dc.rights© 2018, American Physical Society. All rights reserved.en
dc.subjectn-type PbTeen
dc.subjectBoltzmann transport equationen
dc.subjectEfficient thermoelectric materialsen
dc.titleDominant electron-phonon scattering mechanisms in n-type PbTe from first principlesen
dc.typeArticle (peer-reviewed)en
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