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

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dc.contributor.author Cao, Jiang
dc.contributor.author Querales-Flores, José D.
dc.contributor.author Murphy, Aoife R.
dc.contributor.author Fahy, Stephen B.
dc.contributor.author Savić, Ivana
dc.date.accessioned 2019-01-11T12:53:41Z
dc.date.available 2019-01-11T12:53:41Z
dc.date.issued 2018-11-05
dc.identifier.citation Cao, 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.98.205202 en
dc.identifier.volume 98 en
dc.identifier.issued 20 en
dc.identifier.startpage 205202-1 en
dc.identifier.endpage 205202-12 en
dc.identifier.issn 2469-9950
dc.identifier.issn 2469-9969
dc.identifier.uri http://hdl.handle.net/10468/7288
dc.identifier.doi 10.1103/PhysRevB.98.205202
dc.description.abstract We 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.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Physical Society en
dc.relation.uri https://link.aps.org/doi/10.1103/PhysRevB.98.205202
dc.rights © 2018, American Physical Society. All rights reserved. en
dc.subject n-type PbTe en
dc.subject Boltzmann transport equation en
dc.subject Efficient thermoelectric materials en
dc.title Dominant electron-phonon scattering mechanisms in n-type PbTe from first principles en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Stephen B. Fahy, Physics, University College Cork, Cork, Ireland. +353-21-490-3000 Email: s.fahy@ucc.ie en
dc.internal.availability Full text available en
dc.date.updated 2019-01-11T12:39:18Z
dc.description.version Published Version en
dc.internal.rssid 469123869
dc.description.status Peer reviewed en
dc.identifier.journaltitle Physical Review B en
dc.internal.copyrightchecked Yes en
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress s.fahy@ucc.ie en


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