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

文献类型：期刊论文

作者Song,Lingling1; Yang,Zhihong1; Liu,Lu1; Yuan,Liwei1; Zhao,Han1; Chen,Xing1; Zhang,Yan1; Zheng,Xiaohong2
刊名Journal of Physics: Condensed Matter
出版日期2021-04-26
卷号33
关键词stable half-metallicity edge dihydrogenation silicene edge state electrostatic potential
ISSN号0953-8984
DOI10.1088/1361-648X/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
WOS记录号IOP:0953-8984-33-19-ABED65
出版者IOP Publishing
资助机构National Natural Science Foundation of China
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).

入库方式： OAI收割

来源：合肥物质科学研究院

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