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dc.contributor.authorAierken, Y.
dc.contributor.authorŞahin, Hasan
dc.contributor.authorİyikanat, Fadıl
dc.contributor.authorHorzum, Şeyda
dc.contributor.authorSüslü, A.
dc.contributor.authorChen, B.
dc.contributor.authorSenger, Ramazan Tuǧrul
dc.contributor.authorTongay, S.
dc.contributor.authorPeeters, François M.
dc.date.accessioned2017-07-07T08:49:09Z
dc.date.available2017-07-07T08:49:09Z
dc.date.issued2015-06-12
dc.identifier.citationAierken, Y., Şahin, H., İyikanat, F., Horzum, Ş., Süslü, A., Chen, B., Senger, R.T., Tongay, S.,and Peeters, F.M. (2015). Portlandite crystal: Bulk, bilayer, and monolayer structures. Physical Review B - Condensed Matter and Materials Physics, 91(24). doi:10.1103/PhysRevB.91.245413en_US
dc.identifier.issn1098-0121
dc.identifier.urihttps://doi.org/10.1103/PhysRevB.91.245413
dc.identifier.urihttp://hdl.handle.net/11147/5886
dc.description.abstractCa(OH)2 crystals, well known as portlandite, are grown in layered form, and we found that they can be exfoliated on different substrates. We performed first principles calculations to investigate the structural, electronic, vibrational, and mechanical properties of bulk, bilayer, and monolayer structures of this material. Different from other lamellar structures such as graphite and transition-metal dichalcogenides, intralayer bonding in Ca(OH)2 is mainly ionic, while the interlayer interaction remains a weak dispersion-type force. Unlike well-known transition-metal dichalcogenides that exhibit an indirect-to-direct band gap crossover when going from bulk to a single layer, Ca(OH)2 is a direct band gap semiconductor independent of the number layers. The in-plane Young's modulus and the in-plane shear modulus of monolayer Ca(OH)2 are predicted to be quite low while the in-plane Poisson ratio is larger in comparison to those in the monolayer of ionic crystal BN. We measured the Raman spectrum of bulk Ca(OH)2 and identified the high-frequency OH stretching mode A1g at 3620cm-1. In this study, bilayer and monolayer portlandite [Ca(OH)2] are predicted to be stable and their characteristics are analyzed in detail. Our results can guide further research on ultrathin hydroxites.en_US
dc.description.sponsorshipFlemish Science Foundation (FWO-Vl); Methusalem foundation of the Flemish government; FWO Pegasus Long Marie Curie Fellowshipen_US
dc.language.isoengen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.isversionof10.1103/PhysRevB.91.245413en_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectMonolayer structuresen_US
dc.subjectLamellar structuresen_US
dc.subjectGrapheneen_US
dc.subjectTotal energyen_US
dc.subjectCohesive energyen_US
dc.subjectAb initio calculationsen_US
dc.titlePortlandite crystal: Bulk, bilayer, and monolayer structuresen_US
dc.typearticleen_US
dc.contributor.authorIDTR202801en_US
dc.contributor.authorIDTR2199en_US
dc.contributor.institutionauthorİyikanat, Fadıl
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.issue24en_US
dc.identifier.wosWOS:000356135600007
dc.identifier.scopusSCOPUS:2-s2.0-84935512277
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


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