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	Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons
	Tang, Shaobin ; Cao, Zexing ; Cao ZX(曹泽星)
	2010-03
关键词	Density functional calculations Single vacancy defects Carbon-doping defects Boron nitride nanoribbons
英文摘要	Structures, stabilities, and electronic and magnetic properties of the vacancy and C-doping defects in zig-zag boron nitride nanoribbons (ZBNNRs) were investigated by the spin-polarized density functional calculations. The present results reveal that the formation of the single boron or nitrogen vacancy defect by removing one boron or nitrogen atom in the vicinity of the boron edge is more favorable energetically than other sites. The substitution of carbon for boron and nitrogen atoms is relatively facile in the boron and nitrogen edges, respectively. These defects can induce spontaneous magnetization and manipulate the electronic and magnetic properties of ZBNNRs. The effect of the boron vacancy on the electronic and magnetic properties shows remarkable dependences of the defect site and density, quite different from the cases of the nitrogen vacancy and C-doping defects. (C) 2010 Elsevier B.V. All rights reserved.; National Science Foundation of China [20673087, 20733002, 20873105]; Ministry of Science and Technology [2004CB719902]
语种	英语
出版者	ELSEVIER SCIENCE BV
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1016/j.commatsci.2010.02.034]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Tang, Shaobin,Cao, Zexing,Cao ZX. Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons[J],2010.
APA	Tang, Shaobin,Cao, Zexing,&曹泽星.(2010).Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons..
MLA	Tang, Shaobin,et al."Theoretical study of stabilities and electronic properties of the vacancy and carbon-doping defects in zigzag boron nitride nanoribbons".(2010).

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