Publication:
Moire and non-twisted sp3-hybridized structures based on hexagonal boron nitride bilayers: Ab initio insight into infrared and Raman spectra, bands structures and mechanical properties

Простая страница элемента
dc.contributor.authorChernozatonskii, L. A.
dc.contributor.authorKatin, K. P.
dc.contributor.authorKochaev, A. I.
dc.contributor.authorMaslov, M. M.
dc.contributor.authorКатин, Константин Петрович
dc.contributor.authorМаслов, Михаил Михайлович
dc.date.accessioned2024-12-25T08:24:40Z
dc.date.available2024-12-25T08:24:40Z
dc.date.issued2022
dc.description.abstractWe investigated hydrogenated twisted (21.8°) and non-twisted bilayer structures consisting of two hexagonal boron nitride (hBN) monolayers with interlayer covalent bonds. These structures, named bornitranes, are boron nitride analogues of well-known carbon diamanes. We found that the binding energy of twisted structures was about 0.5 eV/BN higher than that of non-twisted AA’- and AB-stacked hBN layers. According to our calculations, the fully hydrogenated Moiré bornitrane with the 21.8° twisted angle has a flattened valence band and an indirect band gap of about 2.8 eV. This value is almost twice wider than that for their non-twisted counterparts. The computed Young's modulus of bornitranes is higher than that for the hBN monolayer. The infrared and Raman spectra of the considered systems were also defined. Spectral fingerprints of the Moiré bornitrane possess many peaks due to the presence of distorted interlayer bonds and are radically different from the spectra of non-twisted systems. Calculated peaks can facilitate experimental detection of the Moiré bornitranes. Investigated structures are novel 2D semiconductors suitable for nanoelectronics and optoelectronics applications. © 2022 Elsevier B.V.
dc.identifier.citationMoire and non-twisted sp3-hybridized structures based on hexagonal boron nitride bilayers: Ab initio insight into infrared and Raman spectra, bands structures and mechanical properties / Chernozatonskii, L.A. [et al.] // Applied Surface Science. - 2022. - 606. - 10.1016/j.apsusc.2022.154909
dc.identifier.doi10.1016/j.apsusc.2022.154909
dc.identifier.urihttps://www.doi.org/10.1016/j.apsusc.2022.154909
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85138185978&origin=resultslist
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/27422
dc.relation.ispartofApplied Surface Science
dc.titleMoire and non-twisted sp3-hybridized structures based on hexagonal boron nitride bilayers: Ab initio insight into infrared and Raman spectra, bands structures and mechanical properties
dc.typeArticle
dspace.entity.typePublication
oaire.citation.volume606
relation.isAuthorOfPublication04d8b4a2-cd20-4cb6-87ed-17a7a821d126
relation.isAuthorOfPublicationc111d069-7969-45a7-9a3e-e187a7a11bf1
relation.isAuthorOfPublication.latestForDiscovery04d8b4a2-cd20-4cb6-87ed-17a7a821d126
relation.isOrgUnitOfPublication06e1796d-4f55-4057-8d7e-bb2f3b5676f5
relation.isOrgUnitOfPublication.latestForDiscovery06e1796d-4f55-4057-8d7e-bb2f3b5676f5
Файлы
Коллекции
Публикации