On point perforating defects in bilayer structures

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dc.authoridKatin, Konstantin/0000-0003-0225-5712
dc.authoridFlores-Moreno, Roberto/0000-0001-5060-1363
dc.authoridEfimov, Vladimir/0000-0002-8187-5508
dc.authoridMaslov, Mikhail/0000-0001-8498-4817
dc.authoridKochaev, Aleksey/0000-0002-3521-5891
dc.contributor.authorKochaev, Aleksey I.
dc.contributor.authorEfimov, Vladimir V.
dc.contributor.authorKaya, Savas
dc.contributor.authorFlores-Moreno, Roberto
dc.contributor.authorKatin, Konstantin P.
dc.contributor.authorMaslov, Mikhail M.
dc.date.accessioned2024-10-26T18:09:56Z
dc.date.available2024-10-26T18:09:56Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThis article deals with the issue of perforating point defects (pores) in a bilayer heterostructure composed of striped borophene and graphene. Three types of non-equivalent vacancies of the minimum size are considered. These include a single vacancy and two double vacancies. The study of the properties and stability of the perforating defects in borophene-graphene heterostructures is important given the increasing role of such structures in membranes for water purification, renewable energy generation, and other osmotic applications. Using the DFT method, the atomic configurations and main energy characteristics of the proposed defects are obtained. The results show that the formation of a single boron vacancy on the borophene side of borophene-graphene requires less energy than the formation of a carbon vacancy in graphene. Comparisons between double vacancies in nanoscale materials are unreliable because different reference systems produce the different chemical potentials. The problem of choosing the reference system for reliable calculation of the vacancy formation energies is posed and discussed. Using borophene-graphene as an example, it is shown that the reference system strongly affects the magnitude and sign of the vacancy formation energy. Hydrogenation is tested to stabilize the proposed defects. This article deals with the issue of perforating point defects (pores) in a bilayer heterostructure composed of striped borophene and graphene.
dc.description.sponsorshipThe presented study was supported by the Grant from the Russian Science Foundation, grant no. 23-22-00179, https://rscf.ru/en/project/23-22-00179/. Mikhail M. Maslov thanks the DSEPY-RI for the provided computing resources and comprehensive supp [23-22-00179]; Russian Science Foundation
dc.description.sponsorshipThe presented study was supported by the Grant from the Russian Science Foundation, grant no. 23-22-00179, https://rscf.ru/en/project/23-22-00179/. Mikhail M. Maslov thanks the DSEPY-RI for the provided computing resources and comprehensive support of the presented study.
dc.identifier.doi10.1039/d3cp03719c
dc.identifier.endpage30487
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.issue44
dc.identifier.pmid37921407
dc.identifier.scopus2-s2.0-85176275938
dc.identifier.scopusqualityQ1
dc.identifier.startpage30477
dc.identifier.urihttps://doi.org/10.1039/d3cp03719c
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30353
dc.identifier.volume25
dc.identifier.wosWOS:001092334800001
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.indekslendigikaynakPubMed
dc.language.isoen
dc.publisherRoyal Soc Chemistry
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.titleOn point perforating defects in bilayer structures
dc.typeArticle

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