河北师范大学学报—

期刊信息

刊名：河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
主办：河北师范大学
ISSN： 1000-5854
CN： 13-1061/N
中国科技核心期刊
中国期刊方阵入选期刊
中国高校优秀科技期刊
华北优秀期刊
河北省优秀科技期刊

协同采编系统

友情链接

氧吸附硅烯的纳米结构的第一性原理

魏哲¹

周美英²

1. 湖南幼儿师范高等专科学校基础教育学院, 湖南常德 415000;
2. 常德技师学院现代服务系, 湖南常德 415000
DOI： 10.13763/j.cnki.jhebnu.nse.2019.05.006

First-principle Study of the Effect of O Adsorption on Properties of Silicene

WEI Zhe¹, ZHOU Meiying²

PDF
下载
HTML

摘要/Abstract

摘要：

类石墨烯二维材料硅烯拥有与石墨烯（graphene）相似的性质.基于密度泛函理论的第一性原理计算方法，通过计算模拟探讨了氧吸附对硅烯（silicene）纳米结构的性能影响.研究发现，氧吸附在硅烯后，硅烯在电子结构上改变了能带带隙，呈现半导体性质，对silicene单层纳米结构的实验研究具有理论指导意义和参考价值，同时在电子自旋器件的设计以及实践方面也具有潜在应用价值.

Abstract：

The graphene-like material,a two-dimensional structure,has unqiue physical and electronic properties and has been investigated extensively.Using first-principle calculations based on DFT theory,we investigate the effect of O adsorption on the properties of silicene.The results show that silicene maintains the semiconductor property.The research provides theoretical guidance and references for the experimental search of silicene in the future and has important potential applications in the design of spin devices.

关键词

关键词： 硅烯 ; 氧掺杂 ; 第一性原理

Key words： silicene ; O adsorption ; first-principle theory

参考文献 15

[1] 毛宇亮.Graphene量子系统的第一性原理研究[D].湘潭:湘潭大学,2008. MAO Yuliang.First-principle Study of Graphene Systems Quantum Structures[D].Xiangtan:Xiangtan University,2008.
[2] 魏哲.Graphene与h-BN异质双层纳米结构的点缺陷研究[D].湘潭:湘潭大学,2014. WEI Zhe.First-principles Study of Graphene/h-BN Heterobilayers with Point Defects[D].Xiangtan:Xiangtan University,2014.
[3] LEE C,WEI X,KYSAR J,et al.Measurement of the Elastic Properties and Intrinsic Strength of Monolayer Graphene[J].Science,2008,321(5887):385-388.doi:10.1126/science.1157996
[4] NOVOSELOV K S,GEIM A K,MOROZOV S V,et al.Electric Field Effect in Atomically Thin Carbon Films[J].Science 2004,306(5696):666-669.doi:10.1126/science.1102896
[5] GEIM A K,NOVOSELOV K S.The Rise of Graphene[J].Nature Materials,2007,6(3):183-191.doi:10.1038/nmat1849
[6] TERRONES M.Controlling the Shapes and Assemblages of Graphene[J].Proceedings of the National Academy of Sciences,2012,109(21):7951-7952.doi:10.1073/pnas.1205024109
[7] HE C,JIANG S P,SHEN P K.Large-scale and Rapid Synthesis of Disk-shaped and Nano-sized Graphene[J].Scientific Reports,2013,3:2144.doi:10.1038/srep02144
[8] FENG B,DING Z,MENG S,et al.Evidence of Silicence in Honeycomb Structures of Silicon on Ag (111)[J].Nano Lett,2012,12:3507-3511.doi:10.1021/ni301047g
[9] MENG L,WANG Y,ZHANG L,et al.Buckled Silicene Formation on Ir (111)[J].Nano Lett,2013,13:685-690.doi:10.1021/ni304347w
[10] FLEURENCE A.Epitaxial Silicene:Beyond Silicene on Silver Substrates[J].Silicene,2016,235:243-270.doi:10.1007/978-3-319-28344-9_12
[11] CHIAPPE D,SCALISE E,CIQUANTA E,et al.Two-di-mensional Si Nanosheets with Local Hexagonal Structure on a Mos(2) Surface[J].Adv Mater,2014,26:2096-2101.doi:10.1002/adma.201304783
[12] SHIRAI T,SHIRASAWA T,HIRAHARA T,et al.Stucture Determination of Multilayer Silicene Grown on Ag(111) Films by Electron Diffration:Evidence for Ag Segregation at the Surface[J].Phys Rev B,2014,89:241403-1-5.doi:10.1103/physrevb.89.241403
[13] ZHOU Y G,ZU X T,YANG P,et al.Oxygen-induced Magnetic Properties and Metallic Behavior of a BN Sheet[J].Journal of Physics Condensed Matter:An Institute of Physics Journal,2010,22(46):465303.doi:10.1088/0953-8984/22/46/465303
[14] YUAN Jianmei,WEI Zhe,ZHANG Jianxin,et al.Point Defects Engineering in Graphene/H-BN Bilayer:A First Principle Study[J].Applied Surface Science,2014,320(9):502-508.doi:10.1016/j.apsusc.2014.09.097
[15] MAO Yuliang,XIE Zhaoqi,YUAN Jianmei,et al.Structure and Electronic Properties of Au Inter Calated Hexagonal-Boron-nitride/graphene Bilayer[J].Phys E,2013(2):111-116.doi:10.1016/j.physe.2013.02.012