Type
ArticleAuthors
Zhu, Jiajie
Schwingenschlögl, Udo

KAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2015-10-12Permanent link to this record
http://hdl.handle.net/10754/621578
Metadata
Show full item recordAbstract
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.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.Sponsors
Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).Publisher
IOP PublishingJournal
2D Materialsae974a485f413a2113503eed53cd6c53
10.1088/2053-1583/2/4/045004