单空位缺陷诱导的扶手椅型石墨烯纳米带电学性能的转变

张振江; 胡小会; 孙立涛

doi:10.7498/aps.62.177101

摘要

本文基于密度泛函理论的第一性原理计算了单空位缺陷对扶手椅型石墨烯纳米带电学特性的影响. 计算结果表明: 当单空位位于纳米带边缘位置时, 系统结构最稳定. 不同位置上单空位缺陷的引入都会使得原本为半导体的本征扶手椅型石墨烯纳米带变成金属性; 随着单空位浓度的减小, 其对纳米带能带结构的影响逐渐减弱; 随着纳米带宽度的增大, 表征其金属性的特征值表现出震荡性的减弱. 单空位缺陷诱导的扶手椅型纳米带的半导体特性到金属特性的转变为石墨烯在电子器件中的应用提供了理论指导.

关键词:

Abstract

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.

Keywords:

AGNRs /
vacancy /
electronic properties

作者及机构信息

1.
东南大学MEMS教育部重点实验室, SEU-FEI纳皮米中心, 南京 210096

基金项目: 国家重点基础研究发展计划(批准号: 2011CB707601, 2009CB623702)和国家自然科学基金(批准号: 61274114, 60976003, 51071044)资助的课题.

Authors and contacts

1.
SEU-FEI Nano-Pico Center, Key Lab of MEMS of Ministry of Education, Southeast University, Nanjing 210096, China

Funds: Project supported by the National Basic Research Program of China (Grant Nos. 2011CB707601, 2009CB623702), and the National Natural Science Foundation of China (Grant Nos. 61274114, 60976003, 51071044).The first and second authors contributed equally.

参考文献

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[20]	Rodriguez-Manzo J A, Cretu O, Banhart F 2010 ACS. Nano. 4 3422
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[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

施引文献

[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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