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dc.contributor.authorİyikanat, Fadıl
dc.contributor.authorKandemir, Ali
dc.contributor.authorÖzaydın, H. Duygu
dc.contributor.authorSenger, Ramazan Tuğrul
dc.contributor.authorŞahin, Hasan
dc.date.accessioned2018-01-26T08:26:13Z
dc.date.available2018-01-26T08:26:13Z
dc.date.issued2017-11
dc.identifier.citationİyikanat, F., Kandemir, A., Özaydın, H. D., Senger, R. T., and Şahin, H. (2017). Hydrogenation-driven phase transition in single-layer TiSe2. Nanotechnology, 28(49). doi:10.1088/1361-6528/aa94aben_US
dc.identifier.issn0957-4484
dc.identifier.urihttp://doi.org/10.1088/1361-6528/aa94ab
dc.identifier.urihttp://hdl.handle.net/11147/6756
dc.description.abstractFirst-principles calculations based on density-functional theory are used to investigate the effects of hydrogenation on the structural, vibrational, thermal and electronic properties of the charge density wave (CDW) phase of single-layer TiSe2. It is found that hydrogenation of single-layer TiSe2 is possible through adsorption of a H atom on each Se site. Our total energy and phonon calculations reveal that a structural phase transition occurs from the CDW phase to the T d phase upon full hydrogenation. Fully hydrogenated TiSe2 presents a direct gap semiconducting behavior with a band gap of 119 meV. Full hydrogenation also leads to a significant decrease in the heat capacity of single-layer TiSe2.en_US
dc.description.sponsorshipTUBITAK (114F397--116C073); The Science Academy, Turkey under the BAGEP programen_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.isversionof10.1088/1361-6528/aa94aben_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectHeat capacityen_US
dc.subjectPhase transitionen_US
dc.subjectMonolayersen_US
dc.subjectHydrogenationen_US
dc.subjectSelenium compoundsen_US
dc.titleHydrogenation-driven phase transition in single-layer TiSe2en_US
dc.typearticleen_US
dc.contributor.authorIDTR202801en_US
dc.contributor.authorIDTR226858en_US
dc.contributor.authorIDTR2199en_US
dc.contributor.authorIDTR216960en_US
dc.contributor.institutionauthorİyikanat, Fadıl
dc.contributor.institutionauthorKandemir, Ali
dc.contributor.institutionauthorÖzaydın, H. Duygu
dc.contributor.institutionauthorSenger, Ramazan Tuğrul
dc.contributor.institutionauthorŞahin, Hasan
dc.relation.journalNanotechnologyen_US
dc.contributor.departmentIzmir Institute of Technology. Physicsen_US
dc.contributor.departmentIzmir Institute of Technology. Photonics
dc.contributor.departmentIzmir Institute of Technology. Materials Science and Engineering
dc.identifier.volume28en_US
dc.identifier.issue49en_US
dc.identifier.wosWOS:000415606900004
dc.identifier.scopusSCOPUS:2-s2.0-85035353267
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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