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dc.contributor.authorÇakır, Deniz
dc.contributor.authorPeeters, Francois M.
dc.contributor.authorSevik, Cem
dc.descriptionWOS: 000337140800063en_US
dc.description.abstractUsing density functional theory, we obtain the mechanical and thermal properties of MX2 monolayers (where M = Cr, Mo, W and X = O, S, Se, Te). The C-centered phonon frequencies (i.e., A(1), A(2)'', E ', and E ''), relative frequency values of A(1), and E ' modes, and mechanical properties (i.e., elastic constants, Young modulus, and Poisson's ratio) display a strong dependence on the type of metal and chalcogenide atoms. In each chalcogenide (metal) group, transition-metal dichalcogenides (TMDCs) with W (O) atom are found to be much stiffer. Consistent with their stability, the thermal expansion of lattice constants for TMDCs with O (Te) is much slower (faster). Furthermore, in a heterostructure of these materials, the difference of the thermal expansion of lattice constants between the individual components becomes quite tiny over the whole temperature range. The calculated mechanical and thermal properties show that TMDCs are promising materials for heterostructuresen_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey [TUBITAK-113F096]; Anadolu University [BAP-1306F261, BAP-1306F281]; FWO; Methusalem foundation of the Flemish Governmenten_US
dc.description.sponsorshipCem Sevik acknowledges the support from Scientific and Technological Research Council of Turkey (TUBITAK-113F096) and Anadolu University (BAP-1306F261 and -1306F281) to this project. We would also like to thank the ULAKBIM High Performance and Grid Computing Center for a generous time allocation for our projects. D. C. was supported by a FWO Pegasus-short Marie Curie Fellowship. Part of this work was supported by the Methusalem foundation of the Flemish Government.en_US
dc.publisherAmer Inst Physicsen_US
dc.titleMechanical and thermal properties of h-MX2 (M = Cr, Mo, W; X = O, S, Se, Te) monolayers: A comparative studyen_US
dc.relation.journalApplied Physics Lettersen_US
dc.contributor.departmentAnadolu Üniversitesi, Mühendislik Fakültesi, Makine Mühendisliği Bölümüen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.contributor.institutionauthorSevik, Cem

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