Revisiting the electronic structures and phonon properties of thermoelectric antimonide-tellurides: spin–orbit coupling induced gap ppening in ZrSbTe and HfSbTe

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dc.authorid0000-0002-9333-7862
dc.authorid0000-0001-5182-8172
dc.authorid0000-0002-4011-1720
dc.authorid0000-0002-2334-7889
dc.contributor.authorGoumri-Said, Souraya
dc.contributor.authorAlrebdi, Tahani A.
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÖzışık, Hacı
dc.contributor.authorKanoun, Mohammed Benali
dc.date.accessioned2021-12-01T11:22:38Z
dc.date.available2021-12-01T11:22:38Z
dc.date.issued2021
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractWe report theoretical studies based on density functional theory within spin-orbit coupling to explore electronic structures, lattice dynamical properties of ZrSbTe and HfSbTe. With spin?orbit coupling included, our findings reveal that ZrSbTe and HfSbTe exhibit a semiconducting behavior with narrow indirect band gaps of 0.10 eV, and 0.15 eV, respectively. Besides, the lattice dynamical properties revealed that the explored materials based on antimonide?tellurides are dynamically stable. On the basis of electronic structures, the thermoelectric properties were computed using the Landauer-Buttiker formula by considering both electron and phonon contributions in the transport properties calculation. We employed Green’s-function method based on the Green-Kubo-Mori formula, where the thermoelectric properties such as the electrical conductivity ? and thermopower ? were estimated in terms of the correlation functions. The present work could be viewed as a significant amendment of the electronic nature of ZrSbTe and HfSbTe that were reported to be metallic in literature.
dc.identifier.doi10.3390/CRYST11080917
dc.identifier.endpage-en_US
dc.identifier.issn2073-4352
dc.identifier.issue8en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage-en_US
dc.identifier.urihttps:/dx.doi.org/10.3390/CRYST11080917
dc.identifier.urihttps://hdl.handle.net/20.500.12451/8847
dc.identifier.volume11en_US
dc.identifier.wosWOS:000688879700001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherMDPI AG
dc.relation.ispartofCrystals
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectSpin-orbit Coupling
dc.subjectThermal Conductance
dc.subjectThermoelectric Properties
dc.subjectVibrational Properties
dc.titleRevisiting the electronic structures and phonon properties of thermoelectric antimonide-tellurides: spin–orbit coupling induced gap ppening in ZrSbTe and HfSbTe
dc.typeArticle

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