Show simple item record

dc.contributor.authorZhu, Jiajie
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2016-11-03T08:32:32Z
dc.date.available2016-11-03T08:32:32Z
dc.date.issued2015-10-12
dc.identifier.citationJiajie Zhu, Schwingenschlögl U (2015) Silicene on MoS2: role of the van der Waals interaction. 2D Materials 2: 045004. Available: http://dx.doi.org/10.1088/2053-1583/2/4/045004.
dc.identifier.issn2053-1583
dc.identifier.doi10.1088/2053-1583/2/4/045004
dc.identifier.urihttp://hdl.handle.net/10754/621578
dc.description.abstractWe demonstrate for silicene on MoS2 substrate the limitations of the predictive power of first principles calculations based on van der Waals density functional theory. Only the optB86b-vdW functional is found to give reasonable agreement with experimental results on structural properties, while for all other investigated functionals the interlayer interaction is underestimated or the charge redistribution at the interface is not described correctly so that the predicted electronic structure is qualitatively wrong. © 2015 IOP Publishing Ltd.
dc.description.sponsorshipResearch reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
dc.publisherIOP Publishing
dc.subjectBuckling
dc.subjectDensity functional
dc.subjectMoS2
dc.subjectSilicene
dc.titleSilicene on MoS2: role of the van der Waals interaction
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.journal2D Materials
kaust.personZhu, Jiajie
kaust.personSchwingenschlögl, Udo


This item appears in the following Collection(s)

Show simple item record