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.
Bibliographical noteKAUST 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).