掺杂六角形石墨烯电子输运特性的研究

田文; 袁鹏飞; 禹卓良; 陶斌凯; 侯森耀; 叶聪; 张振华

doi:10.7498/aps.64.046102

摘要

锯齿型和扶手椅型六角形石墨烯分别跨接在两Au电极上, 构成分子纳器件, 同时考虑对六角形石墨烯分别进行B, N和BN局部规则掺杂. 利用第一性原理方法, 系统地研究了这些器件的电子输运特性. 计算结果表明: B及BN掺杂到扶手椅型六角形石墨烯, 对其电流有较好的调控效应, 同时发现本征及掺杂后的锯齿型六角形石墨烯均表现为半导体性质, 且N及BN掺杂时, 表现出明显的负微分电阻现象, 特别是N掺杂的情况, 能呈现显著的负微分电阻效应, 这也许对于发展分子开关有重要应用. 通过其透射特性及掺杂诱发的六角形石墨烯电子结构的变化, 对这些结果的内在原因进行了说明.

关键词:

Abstract

Zigzag- and armchair-edged hexagonal graphenes are sandwiched between two Au electrodes to construct molecular nanodevices, and the effects of the orderly and locally doped with B, N, and BN for such graphene nanoflakes are considered, respectively. Based on the first-principles method, the electronic transport properties of these devices are investigated systematically. Our calculated results show that the using of B and BN to dope armchair-edged hexagonal graphenes can modulate the electronic transport properties significantly. Intrinsic and doped zigzag-hexagonal graphenes presents a semiconductoring behavior, and when it is doped with N and BN, there appears a negative differential resistance (NDR) phenomenon, especially for N-doping, and a very obvious NDR can be observed in zigzag-edged hexagonal grapheme: this might be important for developing molecular switches. The underlying causes for these findings are clearly elucidated by the transmission features and the doping-induced changes in electronic properties of a hexagonal graphene.

Keywords:

作者及机构信息

1.
长沙理工大学物理与电子科学学院, 长沙 410114

基金项目: 国家自然科学基金(批准号: 61371065, 61101009, 61201080, 51302022)、湖南省自然科学基金(批准号: 14JJ2076)、湖南省高校科技创新团队支持计划、湖南省重点学科建设项目和长沙理工大学创新项目资助的课题.

Authors and contacts

1.
School of Physics and Electronic Science, Changsha University of Science and Technology, Changsha 410114, China

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61371065, 61101009, 61201080, 51302022), the Hunan Provincial Natural Science Foundation of China (Grant No. 14JJ2076), the Aid Program for Science and Technology Innovative Research Team of Institution of Higher Education of Hunan Province, China, the Construct Program of the Key Discipline in Hunan Province, China, and the Innovation Foundation of Changsha University of Science and Technology, China.

参考文献

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施引文献

[1]	Wang J J, Zhu M Y, Outlaw R A, Zhao X, Manos D M, Holloway B C 2004 Appl. Phys. Lett. 85 1265
[2]	Zhang L, Wang J 2014 Chin. Phys. B 23 087202
[3]	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
[4]	Wang X M, Liu H 2011 Acta Phys. Sin. 60 047102 (in Chinese) [王雪梅, 刘红 2011 60 047102]
[5]	Wang W L, Meng S, Kaxiras E 2008 Nano Lett. 8 241
[6]	Yazyev O V, Wang W L, Meng S, Kaxiras E 2008 Nano Lett. 8 766
[7]	Ezawa M 2007 Phys. Rev. B 76 45415
[8]	Rossier J F, Palacios J J 2007 Phys. Rev. Lett. 99 177204
[9]	Wu X, Brown N, Naud C, Mayou D, Li T, Hass J, Marchenkov A N, Conrad E H, First P N, de Heer W A 2006 Science 312 1191
[10]	Campos L C, Manfrinato V R, Yamagishi J D S, Kong J, Herrero P J 2009 Nano Lett. 9 2600
[11]	Li J, Zhang Z H, Zhang J J, Deng X Q 2012 Org. Electron. 13 2257
[12]	Hod O, Barone V, Scuseria G E 2008 Phys. Rev. B 77 035411
[13]	Wang W L, Yazyev O, Meng S, Kaxiras E 2009 Phys. Rev. Lett. 102 157201
[14]	Bahamon D A, Pereira A L C, Schulz P A 2009 Phys. Rev. B 79 125414
[15]	Zhang Z Z, Chang K, Peeters F M 2008 Phys. Rev. B 77 235411
[16]	Kan E, Li Z, Yang J, Hou J G 2008 J. Am. Chem. Soc. 130 4224
[17]	Oswald W, Wu Z G 2012 Phys. Rev. B 85 115431
[18]	Tang G P, Zhou J C, Zhang Z H, Deng X Q, Fan Z Q 2012 Appl. Phys. Lett. 101 023104
[19]	Lin X, Ni J 2011 Phys. Rev. B 84 075461
[20]	Liu W, Wang Z F, Shi Q W, Yang J, Liu F 2009 Phys. Rev. B 80 233405
[21]	Zeng Y C, Tian W, Zhang Z H 2013 Acta Phys. Sin. 62 236102 (in Chinese) [曾永昌, 田文, 张振华 2013 62 236102]
[22]	Tian W, Zeng Y C, Zhang Z H 2013 J. Appl. Phys. 114 074307
[23]	Ci L J, Song L, Jin C H, Jariwala D, Wu D, Li Y, Srivastava A, Wang Z F, Storr K, Balicas L, Liu F, Ajayan P M 2010 Nat. Mater. 9 430
[24]	Martins T B, Miwa R H, Antônio J R, Fazzio A 2007 Phys. Rev. Lett. 98 196803
[25]	Xu B, Lu Y H, Feng Y P, Lin J Y 2010 J. Appl. Phys. 108 073711
[26]	Arun K M, Swapan K P 2011 J. Phys. Chem. C 115 10842
[27]	Wang D, Zhang Z H, Deng X Q, Fan Z Q 2013 Acta Phys. Sin. 62 207101 (in Chinese) [王鼎, 张振华, 邓小清, 范志强 2013 62 207101]
[28]	Dubois S M M, Declerck X, Charlier J C, Payne M C 2013 ACS Nano 7 4578
[29]	Cheng Z L, Skouta R, Vazquez H, Widawsky J R, Schneebeli S, Chen W, Hybertsen M S, Breslow R, Venkataraman L 2011 Nat. Nanotechnol. 6 353
[30]	Sheng W, Ning Z Y, Yang Z Q, Guo H 2010 Nanotechnology 21 385201
[31]	Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 245407
[32]	Brandbyge M, Mozos J L, Ordejon P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[33]	Zeng J, Chen K Q 2012 Phys. Chem. Chem. Phys. 14 8032
[34]	Landauer R 1970 Philos. Mag. 21 863

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