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The formation and electronic properties of hydrogenated bilayer silicene from first-principles
Wang, R; Wang, SF; Wu, XZ; Wang, R (reprint author), Chongqing Univ, Inst Struct & Funct, Chongqing 400044, Peoples R China.
2014
发表期刊JOURNAL OF APPLIED PHYSICS
ISSN0021-8979
卷号116期号:2页码:24303
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.
部门归属[Wang Rui ; Wang Shaofeng ; Wu Xiaozhi] Chongqing Univ, Inst Struct & Funct, Chongqing 400044, Peoples R China ; [Wang Rui ; Wang Shaofeng ; Wu Xiaozhi] Chongqing Univ, Dept Phys, Chongqing 400044, Peoples R China ; [Wang Rui] Chinese Acad Sci, Inst Theoret Phys, State Key Lab Theoret Phys, Beijing 100190, Peoples R China
关键词Augmented-wave Method Graphene
学科领域Physics
资助者National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011]
DOI10.1063/1.4887353
URL查看原文
收录类别SCI
语种英语
资助者National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011] ; National Science Foundation of China [11304403]; Fundamental Research Funds for the Central Universities of China [CQDXWL-2013-Z011]
WOS记录号WOS:000340267600058
引用统计
被引频次:7[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/15710
专题理论物理所SCI论文
通讯作者Wang, R (reprint author), Chongqing Univ, Inst Struct & Funct, Chongqing 400044, Peoples R China.
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GB/T 7714
Wang, R,Wang, SF,Wu, XZ,et al. 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,&Wang, R .(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.
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