Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/10397
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dc.contributor.authorBafekry, A.-
dc.contributor.authorNaseri, M.-
dc.contributor.authorFaraji, M.-
dc.contributor.authorFadlallah, M.M.-
dc.contributor.authorHoat, D.M.-
dc.contributor.authorJappor, H.R.-
dc.contributor.authorGhergherehchi, M.-
dc.date.accessioned2023-04-16T10:02:14Z-
dc.date.available2023-04-16T10:02:14Z-
dc.date.issued2022-
dc.identifier.issn2045-2322-
dc.identifier.urihttps://doi.org/10.1038/s41598-022-26805-8-
dc.identifier.urihttps://hdl.handle.net/20.500.11851/10397-
dc.description.abstractIn this work, novel two-dimensional BC2X (X = N, P, As) monolayers with X atoms out of the B–C plane, are predicted by means of the density functional theory. The structural, electronic, optical, photocatalytic and thermoelectric properties of the BC2X monolayers have been investigated. Stability evaluation of the BC2X single-layers is carried out by phonon dispersion, ab-initio molecular dynamics (AIMD) simulation, elastic stability, and cohesive energies study. The mechanical properties reveal all monolayers considered are stable and have brittle nature. The band structure calculations using the HSE06 functional reveal that the BC2N, BC2P and BC2As are semiconducting monolayers with indirect bandgaps of 2.68 eV, 1.77 eV and 1.21 eV, respectively. The absorption spectra demonstrate large absorption coefficients of the BC2X monolayers in the ultraviolet range of electromagnetic spectrum. Furthermore, we disclose the BC2N and BC2P monolayers are potentially good candidates for photocatalytic water splitting. The electrical conductivity of BC2X is very small and slightly increases by raising the temperature. Electron doping may yield greater electric productivity of the studied monolayers than hole doping, as indicated by the larger power factor in the n-doped region compared to the p-type region. These results suggest that BC2X (X = N, P, As) monolayers represent a new promising class of 2DMs for electronic, optical and energy conversion systems. © 2022, The Author(s).en_US
dc.description.sponsorshipNational Research Foundation of Korea, NRF: NRF-2015M2B2A4033123en_US
dc.description.sponsorshipThis study was funded by National Research Foundation of Korea (No. NRF-2015M2B2A4033123).en_US
dc.description.sponsorshipThis work was supported by TUBITAK ULAK-BIM, at the High Performance and Grid Computing Center (TR-Grid e-Infrastructure).en_US
dc.language.isoenen_US
dc.publisherNature Researchen_US
dc.relation.ispartofScientific Reportsen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectab initio calculationen_US
dc.subjectabsorption spectroscopyen_US
dc.subjectarticleen_US
dc.subjectdensity functional theoryen_US
dc.subjectdopingen_US
dc.subjectelectric conductivityen_US
dc.subjectenergy conversionen_US
dc.subjectmolecular dynamicsen_US
dc.subjectphononen_US
dc.subjectphotocatalytic water splittingen_US
dc.subjectpredictionen_US
dc.subjectproductivityen_US
dc.subjectultraviolet radiationen_US
dc.titleTheoretical Prediction of Two-Dimensional Bc2x (x = N, P, As) Monolayers: Ab Initio Investigationsen_US
dc.typeArticleen_US
dc.departmentTOBB ETÜen_US
dc.identifier.volume12en_US
dc.identifier.issue1en_US
dc.identifier.wosWOS:000965605400079en_US
dc.identifier.scopus2-s2.0-85144536465en_US
dc.institutionauthor-
dc.identifier.pmid36564522en_US
dc.identifier.doi10.1038/s41598-022-26805-8-
dc.authorscopusid57208817264-
dc.authorscopusid14061007900-
dc.authorscopusid57215436031-
dc.authorscopusid57103855100-
dc.authorscopusid57200373877-
dc.authorscopusid50861445000-
dc.authorscopusid35275008800-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.scopusqualityQ1-
item.openairetypeArticle-
item.languageiso639-1en-
item.grantfulltextnone-
item.fulltextNo Fulltext-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
Appears in Collections: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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