Show simple item record

dc.contributor.authorZhu, Jiajie
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T12:05:13Z
dc.date.available2015-08-03T12:05:13Z
dc.date.issued2014-07-08
dc.identifier.issn19448244
dc.identifier.pmid25000976
dc.identifier.doi10.1021/am502469m
dc.identifier.urihttp://hdl.handle.net/10754/563658
dc.description.abstractSilicene is a monolayer of Si atoms in a two-dimensional honeycomb lattice, being expected to be compatible with current Si-based nanoelectronics. The behavior of silicene is strongly influenced by the substrate. In this context, its structural and electronic properties on MgX2 (X = Cl, Br, and I) have been investigated using first-principles calculations. Different locations of the Si atoms are found to be energetically degenerate because of the weak van der Waals interaction with the substrates. The Si buckling height is below 0.55 Å, which is close to the value of free-standing silicene (0.49 Å). Importantly, the Dirac cone of silicene is well preserved on MgX2 (located slightly above the Fermi level), and the band gaps induced by the substrate are less than 0.1 eV. Application of an external electric field and stacking can be used to increase the band gap. © 2014 American Chemical Society.
dc.description.sponsorshipResearch reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
dc.publisherAmerican Chemical Society (ACS)
dc.subjectelectric field
dc.subjectsilicene
dc.subjectstrain
dc.subjectsubstrate
dc.titleStructural and electronic properties of silicene on MgX2 (X = Cl, Br, and I)
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalACS Applied Materials & Interfaces
kaust.personZhu, Jiajie
kaust.personSchwingenschlögl, Udo
dc.date.published-online2014-07-08
dc.date.published-print2014-07-23


This item appears in the following Collection(s)

Show simple item record