Silicene on MoS2: role of the van der Waals interaction

Jiajie Zhu; Udo Schwingenschlögl

doi:10.1088/2053-1583/2/4/045004

Silicene on MoS2: role of the van der Waals interaction

Jiajie Zhu, Udo Schwingenschlögl

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23 Scopus citations

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.

Original language	English (US)
Pages (from-to)	045004
Journal	2D Materials
Volume	2
Issue number	4
DOIs	https://doi.org/10.1088/2053-1583/2/4/045004
State	Published - Oct 12 2015

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10.1088/2053-1583/2/4/045004

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title = "Silicene on MoS2: role of the van der Waals interaction",

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. {\textcopyright} 2015 IOP Publishing Ltd.",

author = "Jiajie Zhu and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).",

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AU - Zhu, Jiajie

AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).

PY - 2015/10/12

Y1 - 2015/10/12

N2 - 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.

AB - 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.

UR - http://hdl.handle.net/10754/621578

UR - https://iopscience.iop.org/article/10.1088/2053-1583/2/4/045004

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JO - 2D Materials

JF - 2D Materials

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Silicene on MoS2: role of the van der Waals interaction

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