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dc.contributor.authorİyikanat, Fadıl
dc.contributor.authorŞahin, Hasan
dc.contributor.authorSenger, Ramazan Tuǧrul
dc.contributor.authorPeeters, François M.
dc.date.accessioned2017-07-10T06:58:57Z
dc.date.available2017-07-10T06:58:57Z
dc.date.issued2015-05-14
dc.identifier.citationİyikanat, F., Şahin, H., Senger, R.T., and Peeters, F.M. (2015). Vacancy formation and oxidation characteristics of single layer TiS3. Journal of Physical Chemistry C, 119(19), 10709-10775. doi:10.1021/acs.jpcc.5b01562en_US
dc.identifier.issn1932-7447
dc.identifier.urihttps://doi.org/10.1021/acs.jpcc.5b01562
dc.identifier.urihttp://hdl.handle.net/11147/5896
dc.description.abstractThe structural, electronic, and magnetic properties of pristine, defective, and oxidized monolayer TiS3 are investigated using first-principles calculations in the framework of density functional theory. We found that a single layer of TiS3 is a direct band gap semiconductor, and the bonding nature of the crystal is fundamentally different from other transition metal chalcogenides. The negatively charged surfaces of single layer TiS3 makes this crystal a promising material for lubrication applications. The formation energies of possible vacancies, i.e. S, Ti, TiS, and double S, are investigated via total energy optimization calculations. We found that the formation of a single S vacancy was the most likely one among the considered vacancy types. While a single S vacancy results in a nonmagnetic, semiconducting character with an enhanced band gap, other vacancy types induce metallic behavior with spin polarization of 0.3-0.8 μB. The reactivity of pristine and defective TiS3 crystals against oxidation was investigated using conjugate gradient calculations where we considered the interaction with atomic O, O2, and O3. While O2 has the lowest binding energy with 0.05-0.07 eV, O3 forms strong bonds stable even at moderate temperatures. The strong interaction (3.9-4.0 eV) between atomic O and TiS3 results in dissociative adsorption of some O-containing molecules. In addition, the presence of S-vacancies enhances the reactivity of the surface with atomic O, whereas it had a negative effect on the reactivity with O2 and O3 molecules.en_US
dc.description.sponsorshipFlemish Science Foundation (FWO-Vl); Methusalem foundation of the Flemish government; Hercules foundation; FWO Pegasus Marie Curie Fellowship; TUBITAK (114F397)en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/MFAG/114F397en_US
dc.relation.isversionof10.1021/acs.jpcc.5b01562en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectSingle crystal surfacesen_US
dc.subjectInorganic compoundsen_US
dc.subjectTransition metalsen_US
dc.subjectEnergy gapen_US
dc.subjectBinding energyen_US
dc.titleVacancy formation and oxidation characteristics of single layer TiS3en_US
dc.typearticleen_US
dc.contributor.authorIDTR202801en_US
dc.contributor.authorIDTR2199en_US
dc.contributor.iztechauthorİyikanat, Fadıl
dc.contributor.iztechauthorSenger, Ramazan Tuǧrul
dc.relation.journalJournal of Physical Chemistry Cen_US
dc.contributor.departmentİYTE, Fen Fakültesi, Fizik Bölümüen_US
dc.identifier.volume119en_US
dc.identifier.issue19en_US
dc.identifier.startpage10709en_US
dc.identifier.endpage10775en_US
dc.identifier.wosWOS:000354912200063
dc.identifier.scopusSCOPUS:2-s2.0-84929352982
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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