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dc.contributor.authorBacaksız, Cihan
dc.contributor.authorŞahin, Hasan
dc.contributor.authorÖzaydın, H. Duygu
dc.contributor.authorHorzum, Şeyda
dc.contributor.authorSenger, Ramazan Tuǧrul
dc.contributor.authorPeeters, François M.
dc.date.accessioned2017-07-19T08:44:32Z
dc.date.available2017-07-19T08:44:32Z
dc.date.issued2015-02-27
dc.identifier.citationBacaksız, C., Şahin, H., Özaydın, H.D., Horzum, Ş., Senger, R.T., and Peeters, F.M. (2015). Hexagonal AlN: Dimensional-crossover-driven band-gap transition. Physical Review B - Condensed Matter and Materials Physics, 91(8). doi:10.1103/PhysRevB.91.085430en_US
dc.identifier.issn1098-0121
dc.identifier.urihttps://doi.org/10.1103/PhysRevB.91.085430
dc.identifier.urihttp://hdl.handle.net/11147/5959
dc.description.abstractMotivated by a recent experiment that reported the successful synthesis of hexagonal (h) AlN [Tsipas, Appl. Phys. Lett. 103, 251605 (2013)APPLAB0003-695110.1063/1.4851239], we investigate structural, electronic, and vibrational properties of bulk, bilayer, and monolayer structures of h-AlN by using first-principles calculations. We show that the hexagonal phase of the bulk h-AlN is a stable direct-band-gap semiconductor. The calculated phonon spectrum displays a rigid-layer shear mode at 274 cm-1 and an Eg mode at 703 cm-1, which are observable by Raman measurements. In addition, single-layer h-AlN is an indirect-band-gap semiconductor with a nonmagnetic ground state. For the bilayer structure, AA′-type stacking is found to be the most favorable one, and interlayer interaction is strong. While N-layered h-AlN is an indirect-band-gap semiconductor for N=1-9, we predict that thicker structures (N≥10) have a direct band gap at the Γ point. The number-of-layer-dependent band-gap transitions in h-AlN is interesting in that it is significantly different from the indirect-to-direct crossover obtained in the transition-metal dichalcogenides.en_US
dc.description.sponsorshipFlemish Science Foundation (FWO-Vl); Methusalem foundation of the Flemish government; TUBITAK Project (114F397); FWO Pegasus Long Marie Curie Fellowshipen_US
dc.language.isoengen_US
dc.publisherAmerican Physical Societyen_US
dc.relationinfo:eu-repo/grantAgreement/TUBITAK/MFAG/114F397en_US
dc.relation.isversionof10.1103/PhysRevB.91.085430en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectGrapheneen_US
dc.subjectHexagonal AlNen_US
dc.subjectPhonon spectrumen_US
dc.subjectSemiconductor surfacesen_US
dc.subjectAdsorbate structureen_US
dc.titleHexagonal AlN: Dimensional-crossover-driven band-gap transitionen_US
dc.typearticleen_US
dc.contributor.authorIDTR216960en_US
dc.contributor.authorIDTR2199en_US
dc.contributor.institutionauthorBacaksız, Cihan
dc.contributor.institutionauthorÖzaydın, H. Duygu
dc.contributor.institutionauthorSenger, Ramazan Tugrul
dc.relation.journalPhysical Review B - Condensed Matter and Materials Physicsen_US
dc.contributor.departmentİYTE, Fen Fakültesi, Fizik Bölümüen_US
dc.identifier.volume91en_US
dc.identifier.issue8en_US
dc.identifier.wosWOS:000350319200020
dc.identifier.scopusSCOPUS:2-s2.0-84924084572
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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