Novel metallic clathrates of group-IV elements and their compounds in a dense hexagonal lattice

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buir.contributor.authorÇıracı, Salim
buir.contributor.orcidÇıracı, Salim|0000-0001-8023-9860
dc.citation.epage15338en_US
dc.citation.issueNumber24en_US
dc.citation.spage15330en_US
dc.citation.volumeNumber123en_US
dc.contributor.authorGörkan, T.en_US
dc.contributor.authorÖzdemir, İ.en_US
dc.contributor.authorBakır, M. Y.en_US
dc.contributor.authorErsan, F.en_US
dc.contributor.authorGökoğlu, G.en_US
dc.contributor.authorAktürk, E.en_US
dc.contributor.authorÇıracı, Salimen_US
dc.date.accessioned2020-02-14T10:42:32Z
dc.date.available2020-02-14T10:42:32Z
dc.date.issued2019
dc.departmentDepartment of Physicsen_US
dc.description.abstractFurther, to recently introduced metallic NaSi6 and Si6 clathrate structures, we show that not only Si but also other group-IV elements, such as C, Ge, and Sn, can form stable and metallic clathrate structures with open channels at the corners of hexagons. These elemental clathrates of Si, Ge, and Sn can be viewed as if they are a combination of 2D metallic planes and perpendicular 1D metallic chains, the interplay of which can give rise to interesting physical effects. When free-standing, these atomic planes transform to 2D semiconducting, single-layer structures. The clathrate structure of C, which consists of weakly interacting, vertical hexagonal tubes situated at the corners of a 2D hexagonal lattice, is insulating in the plane but 1D metallic perpendicular to the planes. We also show that stable compound clathrate structures can form by hosting different alkali, alkaline earth, and light transition metal atoms in the open channels of elemental clathrates. These new metallic allotropes of group-IV elements predicted by first-principles calculations based on the density functional theory exhibit features that can be critical fundamentally and technologically.en_US
dc.identifier.doi10.1021/acs.jpcc.9b03270en_US
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11693/53361
dc.language.isoEnglishen_US
dc.publisherAmerican Chemical Societyen_US
dc.relation.isversionofhttps://dx.doi.org/10.1021/acs.jpcc.9b03270en_US
dc.source.titleJournal of Physical Chemistry Cen_US
dc.subjectSolvatesen_US
dc.subjectChemical structureen_US
dc.subjectBand structureen_US
dc.subjectSiliconen_US
dc.subjectEnergyen_US
dc.titleNovel metallic clathrates of group-IV elements and their compounds in a dense hexagonal latticeen_US
dc.typeArticleen_US
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