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dc.contributor.authorYağmurcukardeş, Mehmet
dc.contributor.authorŞahin, Hasan
dc.contributor.authorKang, J.
dc.contributor.authorTorun, E.
dc.contributor.authorPeeters, François M.
dc.contributor.authorSenger, Ramazan Tuğrul
dc.date.accessioned2017-05-22T08:42:23Z
dc.date.available2017-05-22T08:42:23Z
dc.date.issued2015-09
dc.identifier.citationYağmurcukardeş, M., Şahin, H., Kang, J., Torun, E. , Peeters, F. M., and Senger, R. T. (2015). Pentagonal monolayer crystals of carbon, boron nitride, and silver azide. Journal of Applied Physics, 118(10). doi:10.1063/1.4930086en_US
dc.identifier.issn0021-8979
dc.identifier.urihttp://doi.org/10.1063/1.4930086
dc.identifier.urihttp://hdl.handle.net/11147/5564
dc.description.abstractIn this study, we present a theoretical investigation of structural, electronic, and mechanical properties of pentagonal monolayers of carbon (p-graphene), boron nitride (p-B2N4 and p-B4N2), and silver azide (p-AgN3) by performing state-of-the-art first principles calculations. Our total energy calculations suggest feasible formation of monolayer crystal structures composed entirely of pentagons. In addition, electronic band dispersion calculations indicate that while p-graphene and p-AgN3 are semiconductors with indirect bandgaps, p-BN structures display metallic behavior. We also investigate the mechanical properties (in-plane stiffness and the Poisson's ratio) of four different pentagonal structures under uniaxial strain. p-graphene is found to have the highest stiffness value and the corresponding Poisson's ratio is found to be negative. Similarly, p-B2N4 and p-B4N2 have negative Poisson's ratio values. On the other hand, the p-AgN3 has a large and positive Poisson's ratio. In dynamical stability tests based on calculated phonon spectra of these pentagonal monolayers, we find that only p-graphene and p-B2N4 are stable, but p-AgN3 and p-B4N2 are vulnerable against vibrational excitations.en_US
dc.description.sponsorshipFlemish Science Foundation (FWO-Vl); Methusalem foundation of the Flemish government; FWO Pegasus Long Marie Curie Fellowship; TUBITAK (114F397)en_US
dc.language.isoengen_US
dc.publisherAmerican Institute of Physics Publishingen_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/MFAG/114F397en_US
dc.relation.isversionof10.1063/1.4930086en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectGrapheneen_US
dc.subjectBoron nitrideen_US
dc.subjectCalculationsen_US
dc.subjectPoisson ratioen_US
dc.subjectStrainen_US
dc.titlePentagonal monolayer crystals of carbon, boron nitride, and silver azideen_US
dc.typearticleen_US
dc.contributor.authorIDTR130774en_US
dc.contributor.authorIDTR2199en_US
dc.contributor.iztechauthorYağmurcukardeş, Mehmet
dc.contributor.iztechauthorSenger, Ramazan Tuğrul
dc.relation.journalJournal of Applied Physicsen_US
dc.contributor.departmentİYTE, Fen Fakültesi, Fizik Bölümüen_US
dc.identifier.volume118en_US
dc.identifier.issue10en_US
dc.identifier.wosWOS:000361636900028
dc.identifier.scopusSCOPUS:2-s2.0-84942027223
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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