Characterization of vibrational and mechanical properties of quaternary compounds Cu2ZnSnS4 and Cu2ZnSnSe4 in kesterite and stannite structures

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dc.authorid0000-0002-2412-9672
dc.authorid0000-0002-2623-5081
dc.authorscopusid11738777600
dc.authorscopusid56017477600
dc.authorscopusid57189103066
dc.authorwosidSevik, Cem/F-3951-2018
dc.authorwosidli, linghua/D-9488-2012
dc.authorwosidGürel, Tanju/ABA-4590-2020
dc.contributor.authorGürel, Tanju
dc.contributor.authorSevik, Cem
dc.contributor.authorÇagın, Tahir
dc.date.accessioned2022-05-11T14:29:29Z
dc.date.available2022-05-11T14:29:29Z
dc.date.issued2011
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Fizik Bölümü
dc.description.abstractIn this paper, structural, elastic, and dynamical properties of Cu2ZnSnS4 and Cu2ZnSnSe4 are calculated for kesterite and stannite structures using the density functional and density functional perturbation theories. The stability of these two materials, either in a kesterite or stannite crystal structure, is verified by using both elastic constants and phonon dispersions results. No significant difference is observed between the calculated energetic, mechanical, and dynamical properties of the kesterite and stannite phases of either compound. Using extensively rich sampled first Brillouin-zone phonon data, relaxation time-dependent lattice thermal conductivities are predicted through the solution of the phonon Boltzmann transport equation. For both compounds, the relaxation time-dependent lattice thermal conductivity of the stannite structure along the x or y directions is found to be similar to 25% larger than its value in the z direction; in contrast, the predicted difference in the kesterite structure is only similar to 5%.
dc.description.sponsorshipNSFNational Science Foundation (NSF) [DMR 0844082]; AFRLUnited States Department of DefenseUS Air Force Research Laboratory; Scientific and Technological Research Council of TurkeyTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [TUBITAK-BIDEB-2219]
dc.description.sponsorshipWe would like to acknowledge the support from NSF (DMR 0844082) to the International Institute of Materials for Energy Conversion at Texas A&M University as well as AFRL. We would also like to thank for generous time allocation made for this project by the Supercomputing Center of Texas A&M University. One of us (T. G.) would like to thank The Scientific and Technological Research Council of Turkey TUBITAK-BIDEB-2219 program for support.
dc.identifier.doi10.1103/PhysRevB.84.205201
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.issue20en_US
dc.identifier.scopus2-s2.0-82655166252
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1103/PhysRevB.84.205201
dc.identifier.urihttps://hdl.handle.net/20.500.11776/6997
dc.identifier.volume84
dc.identifier.wosWOS:000296874700002
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorGürel, Tanju
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/closedAccess
dc.subjectThin-Films
dc.subjectOptical-Properties
dc.subjectCrystal-Structure
dc.subjectSolar-Cells
dc.subjectGrowth
dc.subjectPseudopotentials
dc.subjectSulfurization
dc.subjectPrecursor
dc.titleCharacterization of vibrational and mechanical properties of quaternary compounds Cu2ZnSnS4 and Cu2ZnSnSe4 in kesterite and stannite structures
dc.typeArticle

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