Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/8176
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dc.contributor.authorBafekry, A.-
dc.contributor.authorFaraji, M.-
dc.contributor.authorFadlallah, M. M.-
dc.contributor.authorHoat, D. M.-
dc.contributor.authorKhatibani, A. Bagheri-
dc.contributor.authorSarsari, I. Abdolhosseini-
dc.contributor.authorGhergherehchi, M.-
dc.date.accessioned2022-01-15T13:00:32Z-
dc.date.available2022-01-15T13:00:32Z-
dc.date.issued2021-
dc.identifier.issn1463-9076-
dc.identifier.issn1463-9084-
dc.identifier.urihttps://doi.org/10.1039/d1cp03196a-
dc.identifier.urihttps://hdl.handle.net/20.500.11851/8176-
dc.description.abstractThe 2D form of the BeO sheet has been successfully prepared (Hui Zhang et al., ACS Nano, 2021, 15, 2497). Motivated by these exciting experimental results on the 2D layered BeO structure, we studied the effect of the adsorption of B atoms on BeO (B@BeO) and substitutional B atoms (B-BeO) at the Be site at different B concentrations. We investigated the structural stability and the mechanical, electronic, magnetic, and optical properties of the mentioned structures using first-principles calculations. We found out that hexagonal BeO monolayers with adsorbed and dopant B atoms have different mechanical stabilities at different concentrations. B@BeO and B-BeO monolayers are brittle structures, and B@BeO structures are more rigid than B-BeO monolayers (at the same B concentration). The adsorption and the formation energy per B atom decrease as the B concentration increases. In comparison, the work function increases when increasing the B concentration. The work function of B@BeO is higher than the corresponding value of B-BeO (at the same B concentration). The magnetic moment linearly increases as the B concentration increases. BeO is a semiconductor with an indirect bandgap of 5.3 eV. The B@BeO and B-BeO structures are semiconductors, except for 3B-BeO (14.2% doped concentration), which is a metal. The bandgap is 1.25 eV for most of the adsorbed atom concentrations. For B-BeO, the bandgap decreases to zero at a concentration of 14.2%. The bandgap of the B-BeO monolayer at different B concentrations is smaller than the corresponding values of the B@BeO monolayer, which indicates that B substitutional doping has a greater effect on the electronic structure of the BeO monolayer than B adsorption doping. We investigated the optical properties, including the dielectric function and absorption coefficient. The results indicate good optical absorption in the range of infrared and ultraviolet energies for the B adsorbed and doped BeO monolayer.en_US
dc.description.sponsorshipNational Research Foundation of Korea (NRF) - Korean government (MSIT) [NRF-2015M2B2A4033123]en_US
dc.description.sponsorshipThis work was supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (NRF-2015M2B2A4033123). Computational resources were provided by TUBITAK ULAK-BIM, at the High Performance and Grid Computing Center (TR-Grid e-Infrastructure).en_US
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject2-Dimensional Materialsen_US
dc.subjectBeryllium-Oxideen_US
dc.subjectImpuritiesen_US
dc.subjectSurfaceen_US
dc.subjectGrowthen_US
dc.subjectCarbonen_US
dc.subjectBoronen_US
dc.titleEffect of Adsorption and Substitutional B Doping at Different Concentrations on the Electronic and Magnetic Properties of a Beo Monolayer: a First-Principles Studyen_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.volume23en_US
dc.identifier.issue43en_US
dc.identifier.startpage24922en_US
dc.identifier.endpage24931en_US
dc.authoridBagheri Khatibani, Abbas / 0000-0002-3695-8689-
dc.identifier.wosWOS:000713781900001en_US
dc.identifier.scopus2-s2.0-85119020323en_US
dc.institutionauthorFaraji, Mehrdad-
dc.identifier.pmid34726216en_US
dc.identifier.doi10.1039/d1cp03196a-
dc.authorscopusid57208817264-
dc.authorscopusid57215436031-
dc.authorscopusid57103855100-
dc.authorscopusid57200373877-
dc.authorscopusid57224891848-
dc.authorscopusid57131011300-
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:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
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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