Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 6, Issue 14, Pages 11675-11681Publisher
AMER CHEMICAL SOC
DOI: 10.1021/am502469m
Keywords
silicene; substrate; strain; electric field
Funding
- King Abdullah University of Science and Technology (KAUST)
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Silicene is a monolayer of Si atoms in a two-dimensional honeycomb lattice, being expected to be compatible with current Si-based nanoelectronics. The behavior of silicene is strongly influenced by the substrate. In this context, its structural and electronic properties on MgX2 (X = Cl, Br, and I) have been investigated using first-principles calculations. Different locations of the Si atoms are found to be energetically degenerate because of the weak van der Waals interaction with the substrates. The Si buckling height is below 0.55 angstrom, which is close to the value of freestanding silicene (0.49 angstrom). Importantly, the Dirac cone of silicene is well preserved on MgX2 (located slightly above the Fermi level), and the band gaps induced by the substrate are less than 0.1 eV. Application of an external electric field and stacking can be used to increase the band gap.
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