Realizing stable half-metallicity in zigzag silicene nanoribbons with edge dihydrogenation and chemical doping

doi:10.1088/1361-648X/abed65

	Realizing stable half-metallicity in zigzag silicene nanoribbons with edge dihydrogenation and chemical doping
	Song,Lingling 1; Yang,Zhihong 1; Liu,Lu 1; Yuan,Liwei 1; Zhao,Han 1; Chen,Xing 1; Zhang,Yan 1; Zheng,Xiaohong 2
刊名	Journal of Physics: Condensed Matter
	2021-04-26
卷号	33
关键词	stable half-metallicity edge dihydrogenation silicene edge state electrostatic potential
ISSN号	0953-8984
DOI	10.1088/1361-648X/abed65
通讯作者	Song,Lingling() ; Zheng,Xiaohong()
英文摘要	AbstractAlthough many schemes have been proposed to obtain full half-metallicity in zigzag silicene nanoribbons with edge monohydrogenation (H–H ZSiNRs) by chemical modification, the resulted negligible energy difference between the antiferromagnetic (AFM) and ferromagnetic (FM) configurations makes the half-metallicity hardly observable practically. In this work, based on density functional calculations, we find that the ZSiNRs with edge dihydrogenation (H2–H2 ZSiNRs) can be tuned to be half-metallic by replacing the central two zigzag Si chains with two zigzag Al–P chains, and more importantly, the FM–AFM energy difference is significantly increased compared with the H–H cases. The obtained half-metallicity originates from the different potential between two edges of the ribbon after doping, which results in the edge states of two spin channels shifting oppositely in energy. This mechanism is so robust that the half-metallicity can always be achieved, irrespective of the ribbon width. Our finding provides a fantastic way for achieving stable half-metallicity in ZSiNRs.
资助项目	National Natural Science Foundation of China[21503061] ; National Natural Science Foundation of China[11974355]
WOS研究方向	Physics
语种	英语
出版者	IOP Publishing
WOS记录号	IOP:0953-8984-33-19-ABED65
资助机构	National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/121853]
专题	中国科学院合肥物质科学研究院
通讯作者	Song,Lingling; Zheng,Xiaohong
作者单位	1.School of Electronic Science and Applied Physics, Hefei University of Technology, Hefei 230601, People’s Republic of China 2.Key Laboratory of Materials Physics, Institute of Solid State Physics, HFIPS, Chinese Academy of Sciences, Hefei 230031, People’s Republic of China
推荐引用方式 GB/T 7714	Song,Lingling,Yang,Zhihong,Liu,Lu,et al. Realizing stable half-metallicity in zigzag silicene nanoribbons with edge dihydrogenation and chemical doping[J]. Journal of Physics: Condensed Matter,2021,33.
APA	Song,Lingling.,Yang,Zhihong.,Liu,Lu.,Yuan,Liwei.,Zhao,Han.,...&Zheng,Xiaohong.(2021).Realizing stable half-metallicity in zigzag silicene nanoribbons with edge dihydrogenation and chemical doping.Journal of Physics: Condensed Matter,33.
MLA	Song,Lingling,et al."Realizing stable half-metallicity in zigzag silicene nanoribbons with edge dihydrogenation and chemical doping".Journal of Physics: Condensed Matter 33(2021).