title: Band gap opening in silicene on MgBr2(0001) induced by Li and Na.
abstract: 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.
authors.affiliation: PSE Division, King Abdullah University of Science and Technology , Thuwal 23955-6900, Kingdom of Saudi Arabia.
authors.forename: Jiajie
authors.initials: J
authors.lastname: Zhu
authors.forename: Udo
authors.initials: U
authors.lastname: Schwingenschlögl
keywords: MgBr2; band gap; doping; intercalation; silicene