锯齿型石墨烯带缺陷改性方法研究

张嵛; 刘连庆; 焦念东; 席宁; 王越超; 董再励

doi:10.7498/aps.61.137101

摘要

采用基于密度泛函理论的非平衡格林函数, 对具有不同缺陷构型的锯齿型石墨烯带(zigzag graphene nanoribbon, ZGNR) 的输运性质进行了理论计算与模拟. 研究表明, 相同数目、不同构型缺陷结构对ZGNR的导电特性将产生不同的影响. 如A-B构型双空缺对ZGNR电导的影响最为显著, 而A-A构型双空缺对其电导的影响最小. 更为重要的是, 当引入碳环构型缺陷时, ZGNR将被改性, 即由原本的金属性质转变为半导体性质, 为缺陷调控石墨烯导电特性提供了理论依据.

关键词:

ZGNR /
缺陷构型 /
输运性质 /
改性

Abstract

The transport properties of zigzag graphene nanoribbons (ZGNRs) with different patterns of vacancies are investigated by using the density functional theory and nonequilibrium Green's function (NEGF) formalism. It is found that the transport properties vary with lattice type vacancy. For two vacancies, A-B type vacancies have the most significant influence on the conductance of ZGNRs, while A-A type vacancies have the most slightly influence on the conductance. More importantly, the pattern of vacancies has enormous influence on electron transport around the Femi energy. As hexagon carbons are removed, the ZGNRs will be modified, changing from metallic to semiconducting. This lays the theoretical foundation for tuning the electron properties of ZGNRs by patterning vacancies.

Keywords:

作者及机构信息

1.
中国科学院沈阳自动化研究所, 机器人学国家重点实验室, 沈阳 110016;

2.
中国科学院研究生院, 北京 100049;

3.
Department of Electrical and Computer Engineering, Michigan State University, East Lansing 48824, USA

基金项目: 国家自然科学基金(批准号: 60904095, 51050110445, 61175103)、国家高技术研究发展计划(2009AA03Z316) 和中国科学院、国家外国专家局创新团队国际合作伙伴计划资助的课题.

Authors and contacts

1.
State Key Laboratory of Robotics, Shenyang Institute of Automation, Chinese Academy of Sciences, Shenyang 110016, China;

2.
Graduate School of Chinese Academy of Sciences, Beijing 100049, China;

3.
Department of Electrical and Computer Engineering, Michigan State University, East Lansing, Michigan, 48824, USA

Funds: Project supported by the National Natural Science Foundation of China (Project Nos. 60904095, 51050110445, 61175103), the National High Technology Research and Development Program of China (Grant No. 2009AA03Z316), and the CAS FEA International Partnership Program for Creative Research Teams.

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施引文献

[1]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666
[2]	Li X L, Wang X R, Zhang L, Lee S, Dai H 2008 Science 319 1229
[3]
[4]	Wang X R, Ouyang Y J, Li X L, Wang H L, Guo J, Dai H 2008 Phys. Rev. Lett. 100 206803
[5]
[6]	Lin Y M, Dimitrakopoulos C, Jenkins K A, Farmer D B, Chiu H Y, Grill A, Avouris Ph 2010 Science 327 662
[7]
[8]	Grosse K L, Bae M H, Lian F, Pop E, King W P 2011 Nature Nanotechnology 6 287
[9]
[10]
[11]	Schedin F, Geim A K, Morozov S V, Hill E W, Blake P, Katsnelson M I, Novoselov K S 2007 Nat. Mater. 6 652
[12]	Merchant C A, Healy K, Wanunu M, Ray V, Peterman N, Bartel J, Fischbein M D, Venta K, Luo Z T, Johnson A T C, Drndic M 2010 Nano Lett. 10 3163
[13]
[14]	Garaj S, Hubbard W, Reina A, Kong J, Branton D, Golovchenko J A 2010 Nature 467 190
[15]
[16]	Wang X, Zhi L J, Mllen K 2008 Nano Lett. 8 323
[17]
[18]	Miler J R, Outlaw R A, Holloway B C 2010 Science 329 1637
[19]
[20]
[21]	Wu Y Q, Lin Y M, Bol A A, Jenkins K A, Xia F N, Farmer D B, Zhu Y, Avouris P 2011 Nature 472 74
[22]
[23]	Son Y W, Cohen M L, Louie S G 2006 Nature (London) 444 347
[24]	Son Y W, Cohen M L, Louie S G 2006 Phys. Rev. Lett. 97 216803
[25]
[26]
[27]	Masubuchi S, Ono M, Yoshida K, Hirakawa K, Machida 2009 Phys. Rev. Lett. 94 082107
[28]
[29]	Han M Y, Ozyilmaz B, Zhang Y, Kim Ph 2007 Phys. Rev. Lett. 98 206805
[30]	Tapaszto L, Dobrik G, Lambin Ph, Biro L P 2008 Nat Nanotechnol 3 397
[31]
[32]
[33]	Ponomarenko L A, Schedin F, Katsnelson M I, Yang R, Hill E W, Novoselov K S, Geim A K 2008 Science 320 356
[34]
[35]	Pan H J, Xu M, Chen L, Sun Y Y, Wang Y L 2010 Acta Phys. Sin. 59 6443 [潘洪哲, 徐明, 陈丽, 孙媛媛, 王永龙 2010 59 6443]
[36]	Ma L, Tan Z P. Tan C L, Liu G T, Yang C L, Lv L 2011 Acta Phys. Sin. 60 107302 [马丽, 谭振兵, 谭长玲, 刘广同, 杨昌黎, 吕力 2011 60 107302]
[37]
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[40]
[41]	Sofo J O, Chaudhari A S, Barber G D 2007 Phys. Rev. B 75 153401
[42]
[43]	Boukhvalov D W, Katsnelson M I, Lichtenstein A I 2008 Phys. Rev. B 77 035427
[44]	Li X, Wang X, Zhang L, Lee S, Dai H 2008 Science 319 1229
[45]
[46]	Wei D C, Liu Y Q, Wang Y, Zhang H L, Huang L P, Yu G 2009 Nano Lett. 9 1752
[47]
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[51]	Lin Q, Chen Y H, Wu J B, Kong Z M 2011 Acta Phys. Sin. 60 097103 [林琦, 陈余行, 吴建宝, 孔宗敏 2011 60 097103]
[52]
[53]	Hod O, Barone V, Peralta J E, Scuseria G E 2007 Nano. Lett. 7 2295
[54]
[55]	Kan E J, Li Z, Yang J, Hou J G 2008 J. Am. Chem. Soc. 130 4224
[56]
[57]	Cervantes-Sodi F, Csanyi G, Piscanec S, Ferrari A C 2008 Phys. Rev. B 77 165427
[58]
[59]	Son Y W, Cohen M L, Louie S G 2006 Nature 444 347
[60]
[61]	KimW Y, Kim K S 2008 Nat. Nanotechnol. 3 408
[62]	Wang X M, Liu H 2011 Acta Phys. Sin. 60 047102 [王雪梅, 刘红 2011 60 047102]
[63]

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