Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/5813
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dc.contributor.authorYağmurcukardeş, Mehmet-
dc.contributor.authorHorzum, Şeyda-
dc.contributor.authorTorun, Engin-
dc.contributor.authorPeeters, François M.-
dc.contributor.authorSenger, Ramazan Tuğrul-
dc.date.accessioned2017-06-30T06:41:10Z
dc.date.available2017-06-30T06:41:10Z
dc.date.issued2015-12
dc.identifier.citationYağmurcukardeş, M., Horzum, S., Torun, E., Peeters, F.M., and Senger, R. T. (2015). Nitrogenated, phosphorated and arsenicated monolayer holey graphenes. Physical Chemistry Chemical Physics, 18(4), 3144-3150. doi:10.1039/c5cp05538een_US
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084-
dc.identifier.issn1463-9076-
dc.identifier.urihttps://doi.org/10.1039/c5cp05538e
dc.identifier.urihttp://hdl.handle.net/11147/5813
dc.description.abstractMotivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics.en_US
dc.description.sponsorshipFlemish Science Foundation (FWO-Vl); Methusalem foundation of the Flemish governmenten_US
dc.language.isoenen_US
dc.publisherRoyal Society of Chemistryen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectGrapheneen_US
dc.subjectHoneycomb structureen_US
dc.subjectMonolayer crystalsen_US
dc.subjectNitrogenateden_US
dc.subjectPhosphorateden_US
dc.subjectArsenicateden_US
dc.titleNitrogenated, phosphorated and arsenicated monolayer holey graphenesen_US
dc.typeArticleen_US
dc.authoridTR130774en_US
dc.authoridTR2199en_US
dc.institutionauthorYağmurcukardeş, Mehmet-
dc.institutionauthorSenger, Ramazan Tuğrul-
dc.departmentİzmir Institute of Technology. Physicsen_US
dc.identifier.volume18en_US
dc.identifier.issue4en_US
dc.identifier.startpage3144en_US
dc.identifier.endpage3150en_US
dc.identifier.wosWOS:000369506000095en_US
dc.identifier.scopus2-s2.0-84955518302en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1039/c5cp05538e-
dc.identifier.pmid26744752en_US
dc.relation.doi10.1039/c5cp05538een_US
dc.coverage.doi10.1039/c5cp05538een_US
local.message.claim2022-06-09T15:07:52.927+0300|||rp00609|||submit_approve|||dc_contributor_author|||None*
dc.identifier.wosqualityQ1-
dc.identifier.scopusqualityQ1-
item.fulltextWith Fulltext-
item.openairetypeArticle-
item.cerifentitytypePublications-
item.grantfulltextopen-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
crisitem.author.dept04.04. Department of Photonics-
crisitem.author.dept04.05. Department of Pyhsics-
crisitem.author.dept04.05. Department of Pyhsics-
Appears in Collections:Physics / Fizik
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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