Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/8185
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dc.contributor.authorBafekry, A.-
dc.contributor.authorNaseri, M.-
dc.contributor.authorFadlallah, M. M.-
dc.contributor.authorAbdolhosseini Sarsari, I.-
dc.contributor.authorFaraji, M.-
dc.contributor.authorBagheri, Khatibani, A.-
dc.contributor.authorGhergherehchi, M.-
dc.date.accessioned2022-01-15T13:00:33Z-
dc.date.available2022-01-15T13:00:33Z-
dc.date.issued2021-
dc.identifier.issn0021-8979-
dc.identifier.urihttps://doi.org/10.1063/5.0062323-
dc.identifier.urihttps://hdl.handle.net/20.500.11851/8185-
dc.description.abstractThe optical, electronic, and structural properties of a theoretically predicted new boron-carbon-nitride (BCN) two-dimensional monolayer have been explored using density functional theory calculations. The phonon dispersion, molecular dynamics simulation, the cohesive energy, and the Born criteria of elastic constant calculations of the BCN monolayer confirm its stability. The phonon spectrum illustrates an out-of-plane flexure mode with quadratic dispersion in the long-wavelength limit. The BCN monolayer is a semiconductor with a direct bandgap of 0.9 (1.63) eV determined via the Perdew-Burke-Ernzerhof (Heyd-Scuseria-Ernzerhof) functional. The same electron and hole effective masses and mobility values indicate the high recombination rate of electrons and holes. Meanwhile, the BCN monolayer can absorb ultraviolet radiation more effectively than visible light. Due to its interesting physical properties, the novel BCN monolayer could be a rather good candidate material for electro-optical applications. © 2021 Author(s).en_US
dc.description.sponsorshipNational Research Foundation of Korea, NRF; Ministry of Science and ICT, South Korea, MSIT: NRF-2015M2B2A4033123en_US
dc.description.sponsorshipThis work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIT) (No. NRF-2015M2B2A4033123). The authors declare that there are no conflicts of interest regarding the publication of this paper.en_US
dc.language.isoenen_US
dc.publisherAmerican Institute of Physics Inc.en_US
dc.relation.ispartofJournal of Applied Physicsen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectCalculationsen_US
dc.subjectCarbon nitrideen_US
dc.subjectDensity functional theoryen_US
dc.subjectDispersion (waves)en_US
dc.subjectHole mobilityen_US
dc.subjectMolecular dynamicsen_US
dc.subjectPhononsen_US
dc.subjectStability criteriaen_US
dc.subjectBoron carbon nitrideen_US
dc.subjectCandidate materialsen_US
dc.subjectElectro-optical applicationsen_US
dc.subjectLong-wavelength limitsen_US
dc.subjectMolecular dynamics simulationsen_US
dc.subjectOut-of-plane flexuresen_US
dc.subjectPerdew-burke-ernzerhofen_US
dc.subjectQuadratic dispersionen_US
dc.subjectMonolayersen_US
dc.titleA novel two-dimensional boron-carbon-nitride (BCN) monolayer: A first-principles insighten_US
dc.typeArticleen_US
dc.departmentFaculties, Faculty of Engineering, Department of Material Science and Nanotechnology Engineeringen_US
dc.departmentFakülteler, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümütr_TR
dc.identifier.volume130en_US
dc.identifier.issue11en_US
dc.identifier.scopus2-s2.0-85115163287en_US
dc.institutionauthorFaraji, Mehrdad-
dc.identifier.doi10.1063/5.0062323-
dc.authorscopusid57208817264-
dc.authorscopusid14061007900-
dc.authorscopusid57103855100-
dc.authorscopusid57226133612-
dc.authorscopusid57215436031-
dc.authorscopusid55258755500-
dc.authorscopusid35275008800-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopusqualityQ1-
item.fulltextNo Fulltext-
item.grantfulltextnone-
item.openairetypeArticle-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.languageiso639-1en-
item.cerifentitytypePublications-
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
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