First-principles studies of the hydrogenation effects in silicene sheets
Li, X. D.
Hu, C. H.
Wu, S. Q.
Zhu, Z. Z.
- 物理技术－已发表论文 
Using density functional theory (DFT) with both the generalized gradient approximation (GGA) and hybrid functionals, we have investigated the structural, electronic and magnetic properties of a two-dimensional hydrogenated silicon-based material. The compounds, i.e. silicene, full- and half-hydrogenated silicene, are studied and their properties are compared. Our results suggest that silicene is a gapless semimetal. The coverage and arrangement of the absorbed hydrogen atoms on silicene influence significantly the characteristics of the resulting band structures, such as the direct/indirect band gaps or metallic/semiconducting features. Moreover, it is interesting to see that half-hydrogenated silicene with chair-like structure is shown to be a ferromagnetic semiconductor. (C) 2012 Elsevier B.V. All rights reserved.
CitationPHYSICS LETTERS A,2012,376（14）：1230-1233