An electric field tunable energy band gap at silicene/(0001) ZnS interfaces

• Published in: Physical chemistry chemical physics : PCCP Vol. 15; no. 11; pp. 372 - 375
• Main Authors: Houssa, M, van den Broek, B, Scalise, E, Pourtois, G, Afanas'ev, V. V, Stesmans, A
• Format: Journal Article
• Language: English
• Published: Cambridge Royal Society of Chemistry 21.03.2013
• Subjects: Charge transfer; Chemistry; Electric fields; Electric potential; Energy bands; Energy gap; Exact sciences and technology; General and physical chemistry; Graphene; Simulation; Surface physical chemistry; Zinc sulfides; Zinc sulfide; Energy gap; Electric field; Electric energy; Crystal face; Silicene; Interface
• ISSN: 1463-9076; 1463-9084
• DOI: 10.1039/c3cp50391g

The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations. The charge transfer occurring at the silicene/(0001) ZnS interface leads to the opening of an indirect energy band gap of about 0.7 eV in silicene. Remarkably, the nature (indirect or direct) and magnitude of the energy band gap of silicene can be controlled by an external electric field: the energy gap is predicted to become direct for electric fields larger than about 0.5 V Å −1 , and the direct energy gap decreases approximately linearly with the applied electric field. The predicted electric field tunable energy band gap of the silicene/(0001) ZnS interface is very promising for its potential use in nanoelectronic devices. The interaction of silicene, the silicon counterpart of graphene, with (0001) ZnS surfaces is investigated theoretically, using first-principles simulations.