Structural and electronic properties of silicene on MgX2 (X = Cl, Br, and I)
Type
ArticleAuthors
Zhu, Jiajie
Schwingenschlögl, Udo

KAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2014-07-08Online Publication Date
2014-07-08Print Publication Date
2014-07-23Permanent link to this record
http://hdl.handle.net/10754/563658
Metadata
Show full item recordAbstract
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 Å, which is close to the value of free-standing silicene (0.49 Å). 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. © 2014 American Chemical Society.Citation
Zhu, J., & Schwingenschlögl, U. (2014). Structural and Electronic Properties of Silicene on MgX2 (X = Cl, Br, and I). ACS Applied Materials & Interfaces, 6(14), 11675–11681. doi:10.1021/am502469mSponsors
Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).Publisher
American Chemical Society (ACS)PubMed ID
25000976ae974a485f413a2113503eed53cd6c53
10.1021/am502469m
Scopus Count
Related articles
- Band gap opening in silicene on MgBr2(0001) induced by Li and Na.
- Authors: Zhu J, Schwingenschlögl U
- Issue date: 2014 Nov 12
- Novel band structures in silicene on monolayer zinc sulfide substrate.
- Authors: Li SS, Zhang CW, Yan SS, Hu SJ, Ji WX, Wang PJ, Li P
- Issue date: 2014 Oct 1
- Silicene and germanene on InSe substrates: structures and tunable electronic properties.
- Authors: Fan Y, Liu X, Wang J, Ai H, Zhao M
- Issue date: 2018 Apr 25
- Structural and electronic properties of a van der Waals heterostructure based on silicene and gallium selenide: effect of strain and electric field.
- Authors: Le PTT, Hieu NN, Bui LM, Phuc HV, Hoi BD, Amin B, Nguyen CV
- Issue date: 2018 Nov 14
- Silicene/germanene on MgX2 (X = Cl, Br, and I) for Li-ion battery applications.
- Authors: Zhu J, Chroneos A, Schwingenschlögl U
- Issue date: 2016 Apr 7