期刊
PHYSICS LETTERS A
卷 376, 期 14, 页码 1230-1233出版社
ELSEVIER
DOI: 10.1016/j.physleta.2012.02.030
关键词
Silicene; Hydrogenation; Electronic structures; Silicon-based material
资金
- National 973 Program of China [2007CB209702, 2011CB935903]
- National Natural Science Foundation of China [11004165]
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.
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