Silicene on Monolayer PtSe2: From Strong to Weak Binding via NH3 Intercalation

Shahid Sattar, Nirpendra Singh, Udo Schwingenschlögl

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10 Scopus citations


We study the properties of silicene on monolayer PtSe2 by first-principles calculations and demonstrate a much stronger interlayer interaction than previously reported for silicene on other semiconducting substrates. This fact opens the possibility of a direct growth. A band gap of 165 meV results from inversion symmetry breaking and large spin-splittings in the valence and conduction bands from proximity to monolayer PtSe2 and its strong spin–orbit coupling. It is also shown that the interlayer interaction can be effectively reduced by intercalating NH3 molecules between silicene and monolayer PtSe2 without inducing charge transfer or defect states near the Fermi energy. A small NH3 diffusion barrier makes intercalation a viable experimental approach to control the interlayer interaction.
Original languageEnglish (US)
Pages (from-to)4266-4270
Number of pages5
JournalACS Applied Materials & Interfaces
Issue number4
StatePublished - Jan 16 2018

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). Fruitful discussions with Vasudeo Babar and Hakkim Vovusha are gratefully acknowledged.


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