Two dimensional ruthenium carbide: structural and electronic features

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dc.authoridDemirci, Salih/0000-0002-1272-9603
dc.authoridGorkan, Taylan/0000-0003-0411-3734
dc.authoridakturk, ethem/0000-0002-1615-7841
dc.authoridGokoglu, Gokhan/0000-0002-2456-6397
dc.contributor.authorGorkan, T.
dc.contributor.authorDemirci, S.
dc.contributor.authorJahangirov, S.
dc.contributor.authorGokoglu, G.
dc.contributor.authorAkturk, E.
dc.date.accessioned2024-09-29T16:01:03Z
dc.date.available2024-09-29T16:01:03Z
dc.date.issued2020
dc.departmentKarabük Üniversitesien_US
dc.description.abstractThe design and realization of novel 2D materials and their functionalities have been a focus of research inspired by the successful synthesis of graphene and many other 2D materials. In this study, in view of first principles calculations, we predict a novel 2D material ruthenium carbide (RuC) in graphene-like honeycomb hexagonal lattice with planar geometry. Phonon dispersion spectra display a dynamically stable structure. Comprehensive molecular dynamics calculations confirm the stability of the structure up to high temperatures as approximate to 1000 K. The system is a narrow gap semiconductor with a band gap of 53 meV (345 meV) due to GGA-PBE (HSE) calculations. Band gap exhibits significant changes by applied strain. Elastic and optical properties of the system are examined in monolayer form. RuC/RuC bilayer, RuC/graphene and RuC/h-BN heterostructures are also investigated. By calculating the phonon dispersion it is verified that RuC bilayer is the most stable in AA type-stacking configuration where Ru and C atoms of both layers have identical lateral coordinates. The effects of atomic substitutions on electronic band structures, acting as p-type and n-type doping, are revealed. A novel 3D RuCLi structure is also predicted to be stable and the isolation of its monolayer forms are discussed. Ruthenium carbide, as a 2D material which is dynamically and thermally stable, holds promise for applications in nanoelectronics.en_US
dc.description.sponsorshipAdnan Menderes University [FEF-17012]; Turkish Academy of Sciences - Outstanding Young Scientists Award Program (TuBA-GEBIP)en_US
dc.description.sponsorshipComputing resources used in this work were provided by the TUBITAK ULAKBIM, High Performance and Grid Computing Center (Tr-Grid e-Infrastructure). This work was supported by the Research Fund of the Adnan Menderes University under Project No. FEF-17012. S. D. thanks UNAM, National Nanotechnology Research Center at Bilkent University for the hospitality. S. J. acknowledges support from the Turkish Academy of Sciences - Outstanding Young Scientists Award Program (TuBA-GEBIP).en_US
dc.identifier.doi10.1039/d0cp01990a
dc.identifier.endpage15495en_US
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.issue27en_US
dc.identifier.pmid32602517en_US
dc.identifier.scopus2-s2.0-85088277618en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage15488en_US
dc.identifier.urihttps://doi.org/10.1039/d0cp01990a
dc.identifier.urihttps://hdl.handle.net/20.500.14619/5509
dc.identifier.volume22en_US
dc.identifier.wosWOS:000549894000031en_US
dc.identifier.wosqualityQ1en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectBlack Phosphorusen_US
dc.subjectWs2en_US
dc.titleTwo dimensional ruthenium carbide: structural and electronic featuresen_US
dc.typeArticleen_US

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