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dc.contributor.authorYağmurcukardeş, Mehmet
dc.contributor.authorBacaksız, Cihan
dc.contributor.authorSenger, Ramazan Tuğrul
dc.contributor.authorŞahin, Hasan
dc.date.accessioned2018-01-16T13:10:01Z
dc.date.available2018-01-16T13:10:01Z
dc.date.issued2017-09
dc.identifier.citationYağmurcukardeş, M., Bacaksız, C., Senger, R. T., and Şahin, H. (2017). Hydrogen-induced structural transition in single layer ReS2. 2D Materials, 4(3). doi:10.1088/2053-1583/aa78c8en_US
dc.identifier.issn2053-1583
dc.identifier.urihttp://doi.org/10.1088/2053-1583/aa78c8
dc.identifier.urihttp://hdl.handle.net/11147/6698
dc.description.abstractBy performing density functional theory-based calculations, we investigate how structural, electronic and mechanical properties of single layer ReS2 can be tuned upon hydrogenation of its surfaces. It is found that a stable, fully hydrogenated structure can be obtained by formation of strong S-H bonds. The optimized atomic structure of ReS2H2 is considerably different than that of the monolayer ReS2 which has a distorted-1T phase. By performing phonon dispersion calculations, we also predict that the Re2-dimerized 1T structure (called 1TRe2) of the ReS2H2 is dynamically stable. Unlike the bare ReS2 the 1TRe2–ReS2H2 structure which is formed by breaking the Re4 clusters into separated Re2 dimers, is an indirect-gap semiconductor. Furthermore, mechanical properties of the 1TRe2 phase in terms of elastic constants, in-plane stiffness (C) and Poisson ratio (ν) are investigated. It is found that full hydrogenation not only enhances the flexibility of the single layer ReS2 crystal but also increases anisotropy of the elastic constantsen_US
dc.description.sponsorshipScientific and Technological Research Council of Turkey (TUBITAK 116C073--114F397)en_US
dc.language.isoengen_US
dc.publisherIOP Publishingen_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/MFAG/114F397en_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/BIDEB/116C073en_US
dc.relation.isversionof10.1088/2053-1583/aa78c8en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectAnisotropic mechanical propertiesen_US
dc.subjectMonolayersen_US
dc.subjectStructural phase transitionen_US
dc.titleHydrogen-induced structural transition in single layer ReS2en_US
dc.typearticleen_US
dc.contributor.authorIDTR2199en_US
dc.contributor.authorIDTR216960en_US
dc.contributor.institutionauthorYağmurcukardeş, Mehmet
dc.contributor.institutionauthorBacaksız, Cihan
dc.contributor.institutionauthorSenger, Ramazan Tuğrul
dc.contributor.institutionauthorŞahin, Hasan
dc.relation.journal2D Materialsen_US
dc.contributor.departmentIzmir Institute of Technology. Physicsen_US
dc.contributor.departmentIzmir Institute of Technology. Photonics
dc.identifier.volume4en_US
dc.identifier.issue3en_US
dc.identifier.wosWOS:000406018600004
dc.identifier.scopusSCOPUS:2-s2.0-85029177905
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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