4.6 Article

Electronic structures of silicene fluoride and hydride

Journal

APPLIED PHYSICS LETTERS
Volume 100, Issue 8, Pages -

Publisher

AMER INST PHYSICS
DOI: 10.1063/1.3688035

Keywords

-

Funding

  1. NSFC [11104052, 11104249]
  2. ZJNSF [Z6110033]
  3. HZNU [HZNU (2011QDL016]
  4. ZSTU [0913847-Y]
  5. HZNU College of Science HPC Center

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Silicene is the graphene-like silicon nanosheet, which has been synthesized very recently [B. Lalmi, H. Oughaddou, H. Enriquez, A. Kara, S. Vizzini, B. Ealet, and B. Aufray, Appl. Phys. Lett. 97, 223109 (2010)]. Using first-principles calculations, we systematically investigate the structures and properties of fluorinated and hydrogenated silicene, the silicon analogues of graphane. Different from the carbon-counterpart, the fluorination prefers the conformation with a zigzag-line buckling, while the hydrogenation keeps the chair conformation similar to graphane. A direct band gap is opened in the silicene fluoride, and the gap values can be continuously modulated by the strain. While for the hydride, a strain-induced indirect-to-direct band gap transition is found. (C) 2012 American Institute of Physics. [doi:10.1063/1.3688035]

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