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	First-principles studies of the hydrogenation effects in silicene sheets
	Zhang, P. ; Li, X. D. ; Hu, C. H. ; Wu, S. Q. ; Zhu, Z. Z. ; Zhu ZZ(朱梓忠)
	2012-03-05
关键词	Silicene Hydrogenation Electronic structures Silicon-based material
英文摘要	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.; National 973 Program of China [2007CB209702, 2011CB935903]; National Natural Science Foundation of China [11004165]
语种	英语
出版者	ELSEVIER SCIENCE BV
内容类型	期刊论文
源URL	[http://dx.doi.org/10.1016/j.physleta.2012.02.030]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	Zhang, P.,Li, X. D.,Hu, C. H.,et al. First-principles studies of the hydrogenation effects in silicene sheets[J],2012.
APA	Zhang, P.,Li, X. D.,Hu, C. H.,Wu, S. Q.,Zhu, Z. Z.,&朱梓忠.(2012).First-principles studies of the hydrogenation effects in silicene sheets..
MLA	Zhang, P.,et al."First-principles studies of the hydrogenation effects in silicene sheets".(2012).

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