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Using first principle and based on the density functional theory, we have studied the effect of the single vacancy on the electronic properties of armchair graphene nanoribbons (AGNRs). Results show that the system is the most stable when the vacancy is at edge site. It is found that AGNRs always become metallic, regardless of the vacancy position. As the vacancy concentration decreases, the influence of the vacancy position on band structures becomes weaker and weaker. As the ribbon width increases, the particular value characterizing the strength of metallicity decreases in oscillation. Vacancy-induced semiconductor to metal transition in AGNRs provides the theoretical direction for the application of graphene in the electrionic devices.
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Keywords:
- AGNRs /
- vacancy /
- electronic properties
[1] Terrones H, Ruitao Lv, Terrones M, Dresselhaus M S 2010 Rep. Prog. Phys. 75 062501
[2] Fujita M, Wakabayashi K, Nakada K, Kusakabe K 1996 J. Phys. Soc. Jpn. 65 1920
[3] Nakada K, Fujita M, Dresselhaus G, Dresselhaus M S 1996 Phys. Rev. B 54 17954
[4] Ezawa M 2006 Phys. Rev. B 73 045432
[5] Telling R H, Ewels C P, El-Barbary A A, Heggie M I 2003 Nature Mater. 2 333
[6] Krasheninnikov A V, Nordlund K, Lehtinen P O, Foster A S, Ayuela A, Nieminen R M 2004 Phys. Rev. B 69 073402
[7] Ewels C P, Telling R H, El-Barbary A A, Heggie M I, Briddon P R 2003 Phys. Rev. Lett. 91 25505
[8] Amorim R G, Fazzio A, Antonelli A, Novaes F D, da Silva A J R 2007 Nano. Lett. 7 2459
[9] Lee G D, Wang C Z, Yoon E, Hwang N M, Kim D Y, Ho K M 2005 Phys. Rev. Lett. 95 205501
[10] Stone A J, Wales D J 1986 Chem. Phys . Lett. 128 501
[11] Xu S C, Irle S, Musaev D G, Lin M C 2007 J. Phys. Chem. C 111 1355
[12] Lehtinen P O, Foster A S, Ayuela A, Krasheninnikov A, Nordlund K, Nieminen R M 2003 Phys. Rev. Lett. 91 17202
[13] Talapatra S, Ganesan P G, Kim T, Vajtai R, Huang M, Shima M, Ramanath G, Srivastava D, Deevi S C, Ajayan P M 2005 Phys. Rev. Lett. 95 097201
[14] Hu X H, Zhang W, Sun L T, Krasheninnikov A V 2012 Phys. Rev. B 86 195418
[15] Hu X H, Xu J M, Sun L T 2012 Acta. Phys. Sin. 61 7106 (in Chinese) [胡小会, 许俊敏, 孙立涛 2012 61 7106]
[16] Hu X H, Sun L T, Krasheninnikov A V 2012 Appl. Phys. Lett. 100 263115
[17] Banhart F 1997 J. Appl. Phys. 81 3440
[18] Krasheninnikov A V, Banhart F 2007 Nature Mater. 6 723
[19] Ney A, Papakonstantinou P, Kumar A, Shang N G, Peng N H 2011 Appl. Phys. Lett. 99 102504
[20] Rodriguez-Manzo J A, Cretu O, Banhart F 2010 ACS. Nano. 4 3422
[21] Zhang W, Sun L T, Xu Z J, Krasheninnikov A V, Huai P, Zhu Z Y, Banhart F 2012 Phys. Rev. B 81 125425
[22] Rodriguez-Manzo J A 2009 Proc. Natl. Acad. Sci. USA 106 4591
[23] Terrones M, Terrones H, Banhart F, Charlier J C, Ajayan P M 2000 Science 288 1226
[24] Terrones H, Terrones M, Hernandez E, Grobert N, Charlier J C, Ajayan P M 2000 Phys. Rev. Lett. 84 1716
[25] Hu X H, Zhang W, Sun L T, Krasheninnikov A V 2010 Phys. Rev. B 86 195418
[26] Topsakal M, Aktrk M, Sevincli H, Ciraci S 2008 Phys. Rev. B 78 235435
[27] Son Y W, Cohen M L, Louie S G 2006 Phys. Rev. Lett. 97 216803
[28] Zhang W, Sun L T, Xu Z J, Krasheninnikov A V, Huai P, Zhu Z Y, Banhart F 2012 Phys. Rev. B 81 125425
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[1] Terrones H, Ruitao Lv, Terrones M, Dresselhaus M S 2010 Rep. Prog. Phys. 75 062501
[2] Fujita M, Wakabayashi K, Nakada K, Kusakabe K 1996 J. Phys. Soc. Jpn. 65 1920
[3] Nakada K, Fujita M, Dresselhaus G, Dresselhaus M S 1996 Phys. Rev. B 54 17954
[4] Ezawa M 2006 Phys. Rev. B 73 045432
[5] Telling R H, Ewels C P, El-Barbary A A, Heggie M I 2003 Nature Mater. 2 333
[6] Krasheninnikov A V, Nordlund K, Lehtinen P O, Foster A S, Ayuela A, Nieminen R M 2004 Phys. Rev. B 69 073402
[7] Ewels C P, Telling R H, El-Barbary A A, Heggie M I, Briddon P R 2003 Phys. Rev. Lett. 91 25505
[8] Amorim R G, Fazzio A, Antonelli A, Novaes F D, da Silva A J R 2007 Nano. Lett. 7 2459
[9] Lee G D, Wang C Z, Yoon E, Hwang N M, Kim D Y, Ho K M 2005 Phys. Rev. Lett. 95 205501
[10] Stone A J, Wales D J 1986 Chem. Phys . Lett. 128 501
[11] Xu S C, Irle S, Musaev D G, Lin M C 2007 J. Phys. Chem. C 111 1355
[12] Lehtinen P O, Foster A S, Ayuela A, Krasheninnikov A, Nordlund K, Nieminen R M 2003 Phys. Rev. Lett. 91 17202
[13] Talapatra S, Ganesan P G, Kim T, Vajtai R, Huang M, Shima M, Ramanath G, Srivastava D, Deevi S C, Ajayan P M 2005 Phys. Rev. Lett. 95 097201
[14] Hu X H, Zhang W, Sun L T, Krasheninnikov A V 2012 Phys. Rev. B 86 195418
[15] Hu X H, Xu J M, Sun L T 2012 Acta. Phys. Sin. 61 7106 (in Chinese) [胡小会, 许俊敏, 孙立涛 2012 61 7106]
[16] Hu X H, Sun L T, Krasheninnikov A V 2012 Appl. Phys. Lett. 100 263115
[17] Banhart F 1997 J. Appl. Phys. 81 3440
[18] Krasheninnikov A V, Banhart F 2007 Nature Mater. 6 723
[19] Ney A, Papakonstantinou P, Kumar A, Shang N G, Peng N H 2011 Appl. Phys. Lett. 99 102504
[20] Rodriguez-Manzo J A, Cretu O, Banhart F 2010 ACS. Nano. 4 3422
[21] Zhang W, Sun L T, Xu Z J, Krasheninnikov A V, Huai P, Zhu Z Y, Banhart F 2012 Phys. Rev. B 81 125425
[22] Rodriguez-Manzo J A 2009 Proc. Natl. Acad. Sci. USA 106 4591
[23] Terrones M, Terrones H, Banhart F, Charlier J C, Ajayan P M 2000 Science 288 1226
[24] Terrones H, Terrones M, Hernandez E, Grobert N, Charlier J C, Ajayan P M 2000 Phys. Rev. Lett. 84 1716
[25] Hu X H, Zhang W, Sun L T, Krasheninnikov A V 2010 Phys. Rev. B 86 195418
[26] Topsakal M, Aktrk M, Sevincli H, Ciraci S 2008 Phys. Rev. B 78 235435
[27] Son Y W, Cohen M L, Louie S G 2006 Phys. Rev. Lett. 97 216803
[28] Zhang W, Sun L T, Xu Z J, Krasheninnikov A V, Huai P, Zhu Z Y, Banhart F 2012 Phys. Rev. B 81 125425
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