Broadband phonon scattering in PbTe-based materials driven near ferroelectric phase transition by strain or alloying

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dc.contributor.authorMurphy, Ronan M.
dc.contributor.authorMurray, Éamonn D.
dc.contributor.authorFahy, Stephen B.
dc.contributor.authorSavic, Ivana
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderFP7 People: Marie-Curie Actionsen
dc.date.accessioned2019-11-04T12:10:36Z
dc.date.available2019-11-04T12:10:36Z
dc.date.issued2016-03
dc.date.updated2019-10-25T11:56:08Z
dc.description.abstractThe major obstacle in the design of materials with low lattice thermal conductivity is the difficulty in efficiently scattering phonons across the entire frequency spectrum. Using first-principles calculations, we show that driving PbTe materials to the brink of the ferroelectric phase transition could be a powerful strategy to solve this problem. We illustrate this concept by applying biaxial tensile (001) strain to PbTe and its alloys with another rocksalt IV-VI material, PbSe; and by alloying PbTe with a rhombohedral IV-VI material, GeTe. This induces extremely soft optical modes at the zone center, which increase anharmonic acoustic-optical coupling and decrease phonon lifetimes at all frequencies. We predict that PbTe, Pb(Se,Te), and (Pb,Ge)Te alloys driven close to the phase transition in the described manner will have considerably lower lattice thermal conductivity than that of PbTe (by a factor of 2–3). The proposed concept may open new opportunities for the development of more efficient thermoelectric materials.en
dc.description.sponsorshipScience Foundation Ireland (Grant No. 12/1A/1601)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid104304en
dc.identifier.citationMurphy, R. M., Murray, É. D., Fahy, S. and Savic, I. (2016) 'Broadband phonon scattering in PbTe-based materials driven near ferroelectric phase transition by strain or alloying', Physical Review B, 93(10), 104304 (8pp). doi: 10.1103/PhysRevB.93.104304en
dc.identifier.doi10.1103/PhysRevB.93.104304en
dc.identifier.eissn2469-9969
dc.identifier.endpage8en
dc.identifier.issn2469-9950
dc.identifier.issued10en
dc.identifier.journaltitlePhysical Review Ben
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/8951
dc.identifier.volume93en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.relation.projectinfo:eu-repo/grantAgreement/SFI/SFI Starting Investigator Research Grant (SIRG)/11/SIRG/E2113/IE/Thermoelectric properties of complex bulk materials from first principles/en
dc.relation.projectinfo:eu-repo/grantAgreement/EC/FP7::SP3::PEOPLE/329695/EU/Ultrafast energy transfer and dissipation in electronically excited materials: calculations from first principles/ULTRADEXen
dc.relation.urihttps://link.aps.org/doi/10.1103/PhysRevB.93.104304
dc.rights© 2016, American Physical Society. All rights reserved.en
dc.subjectLattice thermal conductivityen
dc.subjectFrequency spectrumen
dc.subjectPhase transitionen
dc.subjectThermoelectric materialsen
dc.titleBroadband phonon scattering in PbTe-based materials driven near ferroelectric phase transition by strain or alloyingen
dc.typeArticle (peer-reviewed)en
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