Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/5896
Full metadata record
DC FieldValueLanguage
dc.contributor.authorİyikanat, Fadıl-
dc.contributor.authorŞahin, Hasan-
dc.contributor.authorSenger, Ramazan Tugrul-
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.issn1932-7455-
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.isoenen_US
dc.publisherAmerican Chemical Societyen_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/MFAG/114F397en_US
dc.relation.ispartofJournal of Physical Chemistry Cen_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.authoridTR202801en_US
dc.authoridTR2199en_US
dc.institutionauthorİyikanat, Fadıl-
dc.institutionauthorSenger, Ramazan Tugrul-
dc.institutionauthorŞahin, Hasan-
dc.departmentIzmir Institute of Technology. Physicsen_US
dc.identifier.volume119en_US
dc.identifier.issue19en_US
dc.identifier.startpage10709en_US
dc.identifier.endpage10775en_US
dc.identifier.wosWOS:000354912200063en_US
dc.identifier.scopus2-s2.0-84929352982en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1021/acs.jpcc.5b01562-
dc.relation.doi10.1021/acs.jpcc.5b01562en_US
dc.coverage.doi10.1021/acs.jpcc.5b01562en_US
item.fulltextWith Fulltext-
item.cerifentitytypePublications-
item.languageiso639-1en-
item.openairetypeArticle-
item.grantfulltextopen-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
crisitem.author.dept04.04. Department of Photonics-
crisitem.author.dept04.05. Department of Pyhsics-
Appears in Collections:Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
Files in This Item:
File Description SizeFormat 
5896.pdfMakale3.28 MBAdobe PDFThumbnail
View/Open
Show simple item record

CORE Recommender

SCOPUSTM   
Citations

39
checked on May 21, 2022

WEB OF SCIENCETM
Citations

46
checked on May 21, 2022

Page view(s)

62
checked on May 16, 2022

Download(s)

150
checked on May 16, 2022

Google ScholarTM

Check

Altmetric


Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.