Structural and thermal transport properties of ferroelectric domain walls in GeTe from first principles

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dc.contributor.authorDangic, Dorde
dc.contributor.authorMurray, Éamonn D.
dc.contributor.authorFahy, Stephen B.
dc.contributor.authorSavić, Ivana
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderEuropean Regional Development Funden
dc.date.accessioned2021-11-12T15:09:12Z
dc.date.available2021-11-12T15:09:12Z
dc.date.issued2020-05-14
dc.date.updated2021-10-20T09:02:18Z
dc.description.abstractFerroelectric domain walls are boundaries between regions with different polarization orientations in a ferroelectric material. Using first-principles calculations, we characterize all different types of domain walls forming on (11¯1), (111), and (1¯10) crystallographic planes in thermoelectric GeTe. We find large structural distortions in the vicinity of most of these domain walls, which are driven by polarization variations. We show that such strong strain-order parameter coupling will considerably reduce the lattice thermal conductivity of GeTe samples containing domain walls with respect to a single crystal. Our results thus suggest that domain engineering is a promising path for enhancing the thermoelectric figure of merit of GeTe.en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid184110en
dc.identifier.citationDangić, D., Murray, E. D., Fahy, S. and Savić, I. (2020) Structural and thermal transport properties of ferroelectric domain walls in GeTe from first principles, Physical Review B., 101, 184110 ( 10 pp). doi: 10.1103/PhysRevB.101.184110en
dc.identifier.doi10.1103/PhysRevB.101.184110en
dc.identifier.endpage10en
dc.identifier.issn2469-9950
dc.identifier.journaltitlePhysical Review Ben
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/12212
dc.identifier.volume101en
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.relation.urihttps://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.184110
dc.rights© 2020 American Physical Societyen
dc.subjectThermoelectric-materialsen
dc.subjectPhase-transitionen
dc.subjectHigh-performanceen
dc.subjectConductivityen
dc.subjectSuppressionen
dc.titleStructural and thermal transport properties of ferroelectric domain walls in GeTe from first principlesen
dc.typeArticle (peer-reviewed)en
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