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Curvature-induced effects in semiconducting alkaline-earth metal silicide nanotubes

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dc.contributor.authorAlekseev, A. Y.
dc.contributor.authorFilonov, A. B.
dc.contributor.authorChernykh, A. G.
dc.contributor.authorSkorodumova, N. V.
dc.contributor.authorMigas, D. B.
dc.contributor.authorBorisenko, V. E.
dc.contributor.authorМигас, Дмитрий Борисович
dc.date.accessioned2024-11-29T10:39:27Z
dc.date.available2024-11-29T10:39:27Z
dc.date.issued2021
dc.description.abstract© 2020 Elsevier B.V.By means of ab-initio techniques we have investigated changes in the structure and electronic properties of alkaline-earth metal silicide (Ca2Si, Mg2Si and MgCaSi) nanotubes caused by the curvature-induced effects. It is revealed that the curvature-induced effects can: 1) stabilize Mg2Si nanotubes in a phase, which is metastable for the parent 2D Mg2Si; 2) lead to an energy gain as a result of 2D to nanotube structural transformation in the case of ternary MgCaSi nanotubes; 3) modify the band dispersion and band gaps for nanotubes with the diameters less than 30 Å. In addition, Mg2Si and MgCaSi nanotubes are found to be direct band-gap (0.5–1.2 eV) materials with appreciable oscillator strength of the first direct transitions.
dc.identifier.citationCurvature-induced effects in semiconducting alkaline-earth metal silicide nanotubes / Alekseev, A.Y. [et al.] // Physica E: Low-Dimensional Systems and Nanostructures. - 2021. - 128. - 10.1016/j.physe.2020.114582
dc.identifier.doi10.1016/j.physe.2020.114582
dc.identifier.urihttps://www.doi.org/10.1016/j.physe.2020.114582
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85098110062&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000618051400004
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/23501
dc.relation.ispartofPhysica E: Low-Dimensional Systems and Nanostructures
dc.titleCurvature-induced effects in semiconducting alkaline-earth metal silicide nanotubes
dc.typeArticle
dspace.entity.typePublication
oaire.citation.volume128
relation.isAuthorOfPublicationdc98c820-584f-4046-a00f-18d91e02d7eb
relation.isAuthorOfPublication.latestForDiscoverydc98c820-584f-4046-a00f-18d91e02d7eb
relation.isOrgUnitOfPublication06e1796d-4f55-4057-8d7e-bb2f3b5676f5
relation.isOrgUnitOfPublication.latestForDiscovery06e1796d-4f55-4057-8d7e-bb2f3b5676f5
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