The formation and electronic properties of hydrogenated bilayer silicene from first-principles

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	The formation and electronic properties of hydrogenated bilayer silicene from first-principles
	Wang, R ; Wang, SF ; Wu, XZ
刊名	JOURNAL OF APPLIED PHYSICS
	2014
卷号	116 期号:2 页码:24303
关键词	AUGMENTED-WAVE METHOD GRAPHENE
ISSN号	0021-8979
通讯作者	Wang, R (reprint author), Chongqing Univ, Inst Struct & Funct, Chongqing 400044, Peoples R China.
英文摘要	Density-functional calculations of the formation and electronic properties of bilayer silicene and hydrogenated bilayer silicene are present. The structure optimization and phonon calculations are carried out to demonstrate that bilayer silicene has stable structure with AB stacking and preserves the linear energy dispersions near the K and K' points in the hexagonal Brillouin zone, and our results agree well with the previous calculations. Based on the symmetry of bilayer silicene, we study the stability of four hydrogenated bilayer silicene by the phonon-mode analysis. The configurations of semihydrogenated one-layer and semihydrogenated double-layer are confirmed as dynamically stable with no imaginary phonon frequencies. The case of semihydrogenated one-layer shows ferromagnetic ground state due to the unpaired 3p electrons, while that of semihydrogenated double-layer is predicted to be a indirect band gap semiconductor with nonmagnetic ground state. (C) 2014 AIP Publishing LLC.
学科主题	Physics
收录类别	SCI
资助信息	National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011]
原文出处	http://dx.doi.org/10.1063/1.4887353
语种	英语
WOS记录号	WOS:000340267600058
公开日期	2015-06-03
内容类型	期刊论文
源URL	[http://ir.itp.ac.cn/handle/311006/15710]
专题	理论物理研究所_理论物理所1978-2010年知识产出
推荐引用方式 GB/T 7714	Wang, R,Wang, SF,Wu, XZ. The formation and electronic properties of hydrogenated bilayer silicene from first-principles[J]. JOURNAL OF APPLIED PHYSICS,2014,116(2):24303.
APA	Wang, R,Wang, SF,&Wu, XZ.(2014).The formation and electronic properties of hydrogenated bilayer silicene from first-principles.JOURNAL OF APPLIED PHYSICS,116(2),24303.
MLA	Wang, R,et al."The formation and electronic properties of hydrogenated bilayer silicene from first-principles".JOURNAL OF APPLIED PHYSICS 116.2(2014):24303.