Silicene on MoS2: role of the van der Waals interaction

Handle URI:
http://hdl.handle.net/10754/621578
Title:
Silicene on MoS2: role of the van der Waals interaction
Authors:
Zhu, Jiajie ( 0000-0002-1930-7884 ) ; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
We 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Jiajie 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.
Publisher:
IOP Publishing
Journal:
2D Materials
Issue Date:
13-Oct-2015
DOI:
10.1088/2053-1583/2/4/045004
Type:
Article
ISSN:
2053-1583
Sponsors:
Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorZhu, Jiajieen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2016-11-03T08:32:32Z-
dc.date.available2016-11-03T08:32:32Z-
dc.date.issued2015-10-13en
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.en
dc.identifier.issn2053-1583en
dc.identifier.doi10.1088/2053-1583/2/4/045004en
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.en
dc.description.sponsorshipResearch reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).en
dc.publisherIOP Publishingen
dc.subjectBucklingen
dc.subjectDensity functionalen
dc.subjectMoS2en
dc.subjectSiliceneen
dc.titleSilicene on MoS2: role of the van der Waals interactionen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journal2D Materialsen
kaust.authorZhu, Jiajieen
kaust.authorSchwingenschlögl, Udoen
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