羟基饱和锯齿型石墨烯纳米带的电子结构

陶强; 胡小颖; 朱品文

doi:10.7498/aps.60.097301

摘要

利用密度泛函理论,计算了羟基饱和锯齿型石墨烯纳米带(OH-ZGNRs)的相对稳定性和外加横向电场对其电子结构的影响.计算结果表明:OH-ZGNRs比氢饱和ZGNRs(H-ZGNRs)更为稳定,具有窄带隙自旋极化基态.此外,在外加横向电场作用下,OH-ZGNRs可实现半导体到半金属相转变.

关键词:

Using the density-functional theory, the structural stability and the effect of in-plane electric field on the electronic structure of zigzag graphene nanoribbin (OH-ZGNR), which is terminated by hydroxyl, are explored. It is found that hydroxyl bonding on the ZGNR edge is much more stable than H-terminated ZGNR(H-ZGNRs). The ground state of the ZGNR is spin-polarized with a narrow energy gap. Furthermore, transition from semiconducting to metallic phase in ZGNR can be achieved if a proper in-plane electric field is applied across the edges OH-ZGNR.

Keywords:

作者及机构信息

(1)长春大学理学院,长春 130022; (2)长春大学理学院,长春 130022;吉林大学超硬材料国家重点实验室,长春 130012; (3)吉林大学超硬材料国家重点实验室,长春 130012

基金项目: 国家自然科学基金(批准号:51002061,51002014)和吉林省自然科学基金(20101514)资助的课题.

Authors and contacts

(1)College of Science, Changchun University, Changchun 130022, China; (2)College of Science, Changchun University, Changchun 130022, China;State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China; (3)State Key Lab of Superhard Materials, Jilin University, Changchun 130012, China

参考文献

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[2]	Zhang L J, Xia T 2010 Chin. Phys. B 19 11
[3]	Hu H X, Zhang Z H, Liu X H, Qiu M, D K H 2009 Acta Phys. Sin. 58 7156 (in Chinese) [胡海鑫、张振华、刘新海、邱明、丁开和 2009 物理学报 58 7156]
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[5]	Lee H, Son Y W, Park N, Han S, Yu J 2005 Phys. Rev. B 72 174431
[6]	Jang B Z, Zhamu A 2008 Mater. Sci. 43 5092
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[8]	Raza H, Kan E C 2008 Phys. Rev. B 77 245434
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[12]	Hod O, Peralta J E, Scuseria G E 2007 Phys. Rev. B 76 233401
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[14]	Hod O, Barone V, Scuseria G E 2008 Phys. Rev. B 77 035411
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[16]	Zeng M G, Shen L, Cai Y Q, Sha Z D, Feng Y P 2010 Appl. Phys. Lett. 96 042104
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[20]	Lee Y L, Kim S, Park C, Ihm J, Son Y W 2010 Acsnano 4 1345

施引文献

[1]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firov A A 2004 Science 306 666
[2]	Zhang L J, Xia T 2010 Chin. Phys. B 19 11
[3]	Hu H X, Zhang Z H, Liu X H, Qiu M, D K H 2009 Acta Phys. Sin. 58 7156 (in Chinese) [胡海鑫、张振华、刘新海、邱明、丁开和 2009 物理学报 58 7156]
[4]	Luo T, Zhu W, Shi Q W, Wang X P 2008 Acta Phys. Sin. 57 3775 (in Chinese) [罗涛、朱伟、石勤伟、王晓平 2008物理学报 57 3775]
[5]	Lee H, Son Y W, Park N, Han S, Yu J 2005 Phys. Rev. B 72 174431
[6]	Jang B Z, Zhamu A 2008 Mater. Sci. 43 5092
[7]	Sinitskii A, Dimiev A, Kosynkin D V, Tour J M 2010 ACS Nano. 4 5405
[8]	Raza H, Kan E C 2008 Phys. Rev. B 77 245434
[9]	Gunlycke D, Li J, Mintmire J W, White C T 2007 Appl. Phys. Lett. 91 112108
[10]	Lee G, Cho K 2009 Phys. Rev. B 79 165440
[11]	Hod O, Barone V, Peralta J E, Scuseria G E 2007 Nano. Lett. 7 2295
[12]	Hod O, Peralta J E, Scuseria G E 2007 Phys. Rev. B 76 233401
[13]	Kan E J, Li Z Y, Yang J L, Hou J G 2007 Appl. Phys. Lett. 91 243116
[14]	Hod O, Barone V, Scuseria G E 2008 Phys. Rev. B 77 035411
[15]	Soriano D, Rojas F M, Rossier J F, Palacios J J 2010 Phys. Rev. B 81 165409
[16]	Zeng M G, Shen L, Cai Y Q, Sha Z D, Feng Y P 2010 Appl. Phys. Lett. 96 042104
[17]	Tada K, Watanabe K 2002 Phys. Rev. Lett. 88 127601
[18]	Chun Wang, Liang Qiao, Chaoqun Qu, Weitao Zheng, Qing Jiang 2009 J. Phys. Chem. C 113 812
[19]	Son Y W, Cohen M L, Louie S 2006 Nature 444 347
[20]	Lee Y L, Kim S, Park C, Ihm J, Son Y W 2010 Acsnano 4 1345

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