Comprehensive investigation of the extremely low lattice thermal conductivity and thermoelectric properties of BaIn2Te4

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dc.authoridSevik, Cem/0000-0002-2412-9672
dc.authorwosidSevik, Cem/F-3951-2018
dc.contributor.authorGürel, Tanju
dc.contributor.authorAltunay, Yasemin Aslantürk
dc.contributor.authorBulut, Pınar
dc.contributor.authorYıldırım, Serbülent
dc.contributor.authorSevik, Cem
dc.date.accessioned2023-05-06T17:20:48Z
dc.date.available2023-05-06T17:20:48Z
dc.date.issued2022
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Fizik Bölümü
dc.description.abstractRecently, an extremely low lattice thermal conductivity value has been reported for the alkali-based telluride material BaIn2Te4. The value is comparable with low-thermal conductivity metal chalcogenides, and the glass limit is highly intriguing. Therefore, to shed light on this issue, we performed first-principles phonon thermal transport calculations. We predicted highly anisotropic lattice thermal conductivity along different directions via the solution of the linearized phonon Boltzmann transport equation. More importantly, we determined several different factors as the main sources of the predicted ultralow lattice thermal conductivity of this crystal, such as the strong interactions between low-frequency optical phonons and acoustic phonons, small phonon group velocities, and lattice anharmonicity indicated by large negative mode Gruneisen parameters. Along with thermal transport calculations, we also investigated the electronic transport properties by accurately calculating the scattering mechanisms, namely the acoustic deformation potential, ionized impurity, and polar optical scatterings. The inclusion of spin-orbit coupling (SOC) for electronic structure is found to strongly affect the p-type Seebeck coefficients. Finally, we calculated the thermoelectric properties accurately, and the optimal ZT value of p-type doping, which originated from high Seebeck coefficients, was predicted to exceed unity after 700 K and have a direction averaged value of 1.63 (1.76 in the y-direction) at 1000 K around 2 x 1020 cm-3 hole concentration. For n-type doping, a ZT around 3.2 x 1019 cm-3 concentration was predicted to be a direction-averaged value of 1.40 (1.76 in the z-direction) at 1000 K, mostly originating from its high electron mobility. With the experimental evidence of high thermal stability, we showed that the BaIn2Te4 compound has the potential to be a promising mid- to high-temperature thermoelectric material for both p-type and n-type systems with appropriate doping.
dc.description.sponsorshipEskisehir Technical University [ESTU-BAP 22ADP150]
dc.description.sponsorshipC.S. acknowledges the support from the Eskisehir Technical University (ESTU-BAP 22ADP150). The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources).
dc.identifier.doi10.1103/PhysRevB.106.195204
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.issue19en_US
dc.identifier.scopus2-s2.0-85142795929
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1103/PhysRevB.106.195204
dc.identifier.urihttps://hdl.handle.net/20.500.11776/11950
dc.identifier.volume106
dc.identifier.wosWOS:000918954800001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorGürel, Tanju
dc.institutionauthorAltunay, Yasemin Aslantürk
dc.institutionauthorBulut, Pınar
dc.institutionauthorYıldırım, Serbülent
dc.language.isoen
dc.publisherAmer Physical Soc
dc.relation.ispartofPhysical Review B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectTernary Tellurides
dc.subjectCrystal-Structure
dc.subjectPerformance
dc.subjectEfficiency
dc.subjectSkutterudites
dc.subjectEnhancement
dc.subjectChemistry
dc.subjectPhase
dc.titleComprehensive investigation of the extremely low lattice thermal conductivity and thermoelectric properties of BaIn2Te4
dc.typeArticle

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