KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2014-10-27
Print Publication Date2014-11-12
Permanent link to this recordhttp://hdl.handle.net/10754/563856
MetadataShow full item record
AbstractSilicene 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.
CitationZhu, J., & Schwingenschlögl, U. (2014). Band Gap Opening in Silicene on MgBr2(0001) Induced by Li and Na. ACS Applied Materials & Interfaces, 6(21), 19242–19246. doi:10.1021/am5052697
SponsorsResearch reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).
PublisherAmerican Chemical Society (ACS)
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