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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.
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Keywords:
- hexagonal graphene /
- heteroatom doping /
- electronic transport property /
- first-principles method
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[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
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[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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[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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