Journal
ACS APPLIED MATERIALS & INTERFACES
Volume 6, Issue 21, Pages 19242-19246Publisher
AMER CHEMICAL SOC
DOI: 10.1021/am5052697
Keywords
silicene; MgBr2; band gap; doping; intercalation
Funding
- King Abdullah University of Science and Technology (KAUST)
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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.
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