Band gap opening in silicene on MgBr2(0001) induced by Li and Na

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12 Scopus citations


Silicene consists of a monolayer of Si atoms in a buckled honeycomb structure and is expected to be well compatible with the current Si-based technology. However, the band gap is strongly influenced by the substrate. In this context, the structural and electronic properties of silicene on MgBr2(0001) modified by Li and Na are investigated by first-principles calculations. Charge transfer from silicene (substrate) to substrate (silicene) is found for substitutional doping (intercalation). As compared to a band gap of 0.01 eV on the pristine substrate, strongly enhanced band gaps of 0.65 eV (substitutional doping) and 0.24 eV (intercalation) are achieved. The band gap increases with the dopant concentration.
Original languageEnglish (US)
Pages (from-to)19242-19246
Number of pages5
JournalACS Applied Materials & Interfaces
Issue number21
StatePublished - Oct 27 2014

Bibliographical 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).

ASJC Scopus subject areas

  • General Materials Science


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