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石墨烯纳米带电极同分异构喹啉分子结电子输运性质

左敏 廖文虎 吴丹 林丽娥

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石墨烯纳米带电极同分异构喹啉分子结电子输运性质

左敏, 廖文虎, 吴丹, 林丽娥

Electron transport properties of isomeric quinoline molecule junction sandwiched between graphene nanoribbon electrodes

Zuo Min, Liao Wen-Hu, Wu Dan, Lin Li-E
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  • 基于密度泛函理论与非平衡格林函数相结合的第一性原理计算方法, 系统地研究了通过碳原子(C)连接的同分异构喹啉分子(C9H5N)嵌于石墨烯纳米带电极间的分子电子器件输运性质. 研究结果表明: 器件电流在偏压[–0.3 V, +0.3 V]范围内呈线性变化, 电流在[–0.4 V, –0.9 V]和[+0.5 V, +0.8 V]范围内随着偏压的增大而减小, 呈现显著的负微分电阻效应; 当喹啉分子平面与石墨烯纳米带电极间存在一定夹角时, 器件电流呈现明显的负微分电阻效应且与喹啉分子平面旋转方向无关, 当喹啉分子平面与石墨烯纳米带电极垂直时, 器件电流截止. 以上研究结果得到偏压窗内透射系数积分以及零偏压下实空间电荷密度分布等的有力印证, 可为设计制作基于同分异构喹啉分子电子开关和负微分电阻器件提供理论依据.
    Since graphene was successfully obtained in the end of 2004, the research on graphene and relevant devices has attracted extensive attention. The armchair- and zigzag-edge graphene nanoribbons, as the building blocks, are often used to design the graphene-based molecular electronic devices. Quinoline, an important intermediate between metallurgical dyes and polymers, is an organic conjugated small molecule which is simple in structure and easy to synthesize and modify the chemical structure, and quinoline has become one of the research focuses in the field of molecular electronic devices in recent years. From the physical point of view, the transport properties of the isomeric quinoline molecular electronic devices connected with graphene nanoribbon electrodes can provide a theoretical basis for designing and manufacturing molecular electronic devices with excellent performance. Based on the first-principles calculation method combining the density functional theory and non-equilibrium Green's function, this paper systematically investigates the transport properties of the carbon-linked isomeric quinoline molecule electronic devices sandwiched between the graphene nanoribbon electrodes. The obtained results show that the device current presents a linear change in a bias voltage range [–0.3 V, +0.3 V], the current decreases with the increase of the absolute bias voltage, separately, in a range of [+0.5 V, +0.8 V] and [–0.4 V, –0.9 V], demonstrating a strong negative differential resistance effect. On the other hand, the interesting negative differential resistance effect is remained when there is an angle between the quinoline molecular plane and the graphene nanoribbon electrode; the current of the device is found to be independent of the rotation direction of quinoline molecule in the central region; the current of the device should be forbidden when the quinoline molecule plane is rotated to a direction vertical to the graphene nanoribbon electrodes. The obtained results can provide a theoretical basis for designing and manufacturing the molecular switches and negative differential resistance devices based on isomeric quinoline molecular electronic devices.
      通信作者: 廖文虎, whliao@jsu.edu.cn
    • 基金项目: 国家自然科学基金(批准号: 11664010, 11264013)、湖南省自然科学基金(批准号: 2017JJ2217, 12JJ4003)、湖南省教育厅重点基金(批准号: 18A293)和吉首大学科研项目(批准号: JGY201851, Jdy1849, Jdy19039)资助的课题
      Corresponding author: Liao Wen-Hu, whliao@jsu.edu.cn
    • Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11664010, 11264013), the Hunan Provincial Natural Science Foundation of China (Grant Nos. 2017JJ2217, 12JJ4003), the Scientific Research Fund of Hunan Provincial Education Department of China (Grant No. 18A293), and the Research Program of Jishou University, China (Grant Nos. JGY201851, Jdy1849, Jdy19039)
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  • 图 1  由半无限长锯齿型石墨烯纳米带左电极/中心散射区/半无限长锯齿型石墨烯纳米带右电极组成的ZGNR/C9H5N/ZGNR分子电子器件结构示意图, 红色方框区域表示中心散射区 (a)—(c)分别对应喹啉C9H5N分子中氮原子N处于编号2, 3和5处; (d)和(e)给出喹啉C9H5N分子平面与石墨烯纳米带电极平面成0°和90°时的模型

    Fig. 1.  ZGNR/C9H5N/ZGNR molecular electronic device schematic diagram consisted of a semi-infinite ZGNR left electrode/a central scattering region/a semi-infinite right ZGNR electrode, the red dashed line area represents the central scattering region. (a)−(c) denotes the marked 2nd, 3rd and 5th N atom of the C9H5N molecular; (d) and (e) illustrates the model of the 0° and 90° angle between the C9H5N molecule and graphene nanoribbon electrodes, respectively.

    图 2  器件电流-电压(I-V)曲线(a)和电导(b)

    Fig. 2.  The current-voltage (I-V) curve (a) and conductance (b) of the device.

    图 3  器件(a) M1、(b) M2和(c) M3在0, ±0.4 V, ±0.9 V以及±1.5 V偏压下的透射谱, 图中的黑色虚线和阴影部分面积分别表示偏压窗和偏压窗内的透射系数积分面积

    Fig. 3.  The transmission spectrum of the device (a) M1, (b) M2 and (c) M3 under the bias voltage of 0, ±0.4 V, ±0.9 V and ±1.5 V, where the (black) dashed lines and shaded area denote the bias window and the integrated area of the transmission coefficient in the bias window, respectively.

    图 4  M1器件喹啉C9H5N分子平面与石墨烯纳米带电极成0°, 30°, 45°, 60°, 90°和–90°的(a)I-V曲线和(b)电导

    Fig. 4.  The (a) I-V curve and (b) conductance of the M1 device when the angle between the C9H5N molecule and graphene nanoribbon electrodes is 0°, 30°, 45°, 60°, 90° and –90°, respectively.

    图 5  偏压0, ± 0.3 V, ± 0.9 V以及 ± 1.5 V下喹啉C9H5N分子平面与石墨烯纳米带电极分别成 (a) 0°, (b) 30°, (c) 45°, (d) 60°和(e) 90°时的透射谱, 图中的黑色虚线和阴影部分面积分别表示偏压窗和偏压窗内透射系数积分面积

    Fig. 5.  The transmission spectra for the angle between the C9H5N molecules and graphene nanoribbon electrodes is (a) 0°, (b) 30°, (c) 45°, (d) 60° and (e) 90°, respectively, under the bias voltage of 0, ± 0.3 V, ± 0.9 V and ± 1.5 V, where the (black) dashed lines and shaded area denote the bias window and the integrated area of the transmission coefficient in the bias window, respectively.

    图 6  零偏压下, 喹啉C9H5N分子平面与石墨烯纳米带电极成0°, 30°, 45°, 60°, 90°和–90°角度下的透射谱, 其中红色虚线表示费米能级

    Fig. 6.  The transmission spectrum of the C9H5N molecule and the ZGNR electrodes at the angle of 0°, 30°, 45°, 60°, 90° and –90° under the 0 bias, where the (red) dashed line denotes the Fermi level.

    图 7  零偏压下, 喹啉C9H5N分子平面与石墨烯纳米带电极成 (a) 0°, (b) 60°, (c) 90°和(d) –90°时的实空间电荷密度

    Fig. 7.  The real space charge density for the angle between the C9H5N molecule and graphene nanoribbon electrodes is (a) 0°, (b) 60°, (c) 90° and (d) –90°, respectively under the 0 bias voltage.

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    Gimzewski J K, Joachim C 1999 Science 283 1683Google Scholar

    [2]

    Aviram A 1989 Angew. Chem. 101 536Google Scholar

    [3]

    Zhao P, Fang C, Xia C, Wang Y, Liu D, Xie S 2008 Appl. Phys. Lett. 93 013113Google Scholar

    [4]

    Fu Q, Yang J, Luo Y 2009 Appl. Phys. Lett. 95 182103Google Scholar

    [5]

    An Y P, Yang Z, Ratner M A 2011 J. Chem. Phys. 135 044706Google Scholar

    [6]

    Fan Z Q, Zhang Z H, Deng X Q, Tang G P, Chen K Q 2012 Org. Electron. 13 2954Google Scholar

    [7]

    Pan J, Zhang Z, Deng X, Qiu M, Guo C 2010 Appl. Phys. Lett. 97 203104Google Scholar

    [8]

    Zeng J, Chen K Q, He J, Fan Z Q, Zhang X J 2011 J. Appl. Phys. 109 124502Google Scholar

    [9]

    Wu Q H, Zhao P, Liu D S 2014 Acta Phys. Chim. Sin. 30 53

    [10]

    Ren H, Li Q X, Luo Y, Yang J 2009 Appl. Phys. Lett. 94 173110Google Scholar

    [11]

    Geng H, Hu Y, Shuai Z, Xia K, Gao H, Chen K 2007 J. Phys. Chem. C 111 19098Google Scholar

    [12]

    Zhang J J, Zhang Z H, Guo C, Li J, Deng X Q 2012 Acta Phys. Chim. Sin. 28 1701

    [13]

    Zhang X, Chen K, Long M, He J, Gao Y 2015 Mod. Phys. Lett. B 29 1550106Google Scholar

    [14]

    Ozaki T, Nishio K, Weng H, Kino H 2010 Phys. Rev. B 81 075422Google Scholar

    [15]

    Zhang D, Long M, Zhang X, Ouyang F, Li M, Xu H 2015 J. Appl. Phys. 117 014311Google Scholar

    [16]

    Cui L L, Long M Q, Zhang X J, Li X M, Zhang D, Yang B C 2016 Phys. Lett. A 380 730Google Scholar

    [17]

    Jia C, Migliore A, Xin N, Huang S, Wang J, Yang Q, Wang S, Chen H, Wang D, Feng B 2016 Science 352 1443Google Scholar

    [18]

    Wen H M, Yang Y, Zhou X S, Liu J Y, Zhang D B, Chen Z B, Wang J Y, Chen Z N, Tian Z Q 2013 Chem. Sci. 4 2471Google Scholar

    [19]

    Metzger R M 2003 Chem. Rev. 103 3803Google Scholar

    [20]

    Chung A, Deen J, Lee J S, Meyyappan M 2010 Nanotechnology 21 412001Google Scholar

    [21]

    Chen J, Reed M, Rawlett A, Tour J 1999 Science 286 1550Google Scholar

    [22]

    Joachim C, Gimzewski J K, Schlittler R R, Chavy C 1995 Phys. Rev. Lett. 74 2102Google Scholar

    [23]

    Wan H, Zhou B, Chen X, Sun C Q, Zhou G 2012 J. Phys. Chem. C 116 2570Google Scholar

    [24]

    Danilov A V, Hedegård P, Golubev D S, Bjørnholm T, Kubatkin S E 2008 Nano Lett. 8 2393Google Scholar

    [25]

    Bumm L, Arnold J, Cygan M, Dunbar T, Burgin T, Jones L, Allara D L, Tour J M, Weiss P 1996 Science 271 1705Google Scholar

    [26]

    Reed M A, Zhou C, Muller C, Burgin T, Tour J 1997 Science 278 252Google Scholar

    [27]

    Chen J, Wang W, Reed M, Rawlett A, Price D, Tour J 2000 Appl. Phys. Lett. 77 1224Google Scholar

    [28]

    Venkataraman L, Klare J E, Nuckolls C, Hybertsen M S, Steigerwald M L 2006 Nature 442 904Google Scholar

    [29]

    Quinn J R, Foss Jr F W, Venkataraman L, Hybertsen M S, Breslow R 2007 J. Am. Chem. Soc. 129 6714Google Scholar

    [30]

    Fu W, Xu Z, Bai X, Gu C, Wang E 2009 Nano Lett. 9 921Google Scholar

    [31]

    Wang J, Zhu M, Outlaw R, Zhao X, Manos D, Holloway B, Mammana V 2004 Appl. Phys. Lett. 85 1265Google Scholar

    [32]

    Lin Z, Jun W 2014 Chin. Phys. B 23 087202Google Scholar

    [33]

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    [34]

    王雪梅, 刘红 2011 物理学报 60 047102Google Scholar

    Wang X M, Liu H 2011 Acta Phys. Sin. 60 047102Google Scholar

    [35]

    Li X, Wang X, Zhang L, Lee S, Dai H 2008 Science 319 1229Google Scholar

    [36]

    Son Y W, Cohen M L, Louie S G 2006 Nature 444 347Google Scholar

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    Wen B, Cao M S, Lu M M, Cao W Q, Shi H G, Liu J, Wang X X, Jin H B, Fang X Y, Wang W Z 2014 Adv. Mater. 26 3484Google Scholar

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    Cao M S, Shu J C, Wang X X, Wang X, Zhang M, Yang H J, Fang X Y, Yuan J 2019 Annalen Der Physik 531 1800390Google Scholar

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    Cao M S, Wang X X, Zhang M, Shu J C, Cao W Q, Yang H J, Fang X Y, Yuan J 2019 Adv. Funct. Mater. 29 1807398Google Scholar

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    Zhang M, Wang X X, Cao W Q, Yuan J, Cao M S 2019 Adv. Opt. Mater. 4 1900689

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    Fang X Y, Yu X X, Zheng H M, Jin H B, Wang L, Cao M S 2015 Phys. Lett. A 379 2245Google Scholar

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    Cao M S, Wang X X, Cao W Q, Fang X Y, Wen B, Yuan J 2018 Small 14 1800987Google Scholar

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    Cao W Q, Wang X X, Yuan J, Wang W Z, Cao M S 2015 J. Mater. Chem. C 3 10017Google Scholar

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    Wen B, Cao M S, Hou Z L, Song W L, Zhang L, Lu M M, Jin H B, Fang X Y, Wang W Z, Yuan J 2013 Carbon 65 124Google Scholar

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    Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 245407Google Scholar

    [46]

    Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 121104Google Scholar

    [47]

    Waldron D, Haney P, Larade B, MacDonald A, Guo H 2006 Phys. Rev. Lett. 96 166804Google Scholar

    [48]

    Waldron D, Timoshevskii V, Hu Y, Xia K, Guo H 2006 Phys. Rev. Lett. 97 226802Google Scholar

    [49]

    Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048Google Scholar

    [50]

    Copple A, Ralston N, Peng X 2012 Appl. Phys. Lett. 100 193108Google Scholar

    [51]

    Brandbyge M, Mozos J L, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401Google Scholar

    [52]

    Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785Google Scholar

    [53]

    Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865Google Scholar

    [54]

    Hammer B, Hansen L, Nørskov J 1999 Phys. Rev. B 59 7413Google Scholar

    [55]

    Guo B, Liu Q, Chen E, Zhu H, Fang L, Gong J R 2010 Nano Lett. 10 4975Google Scholar

    [56]

    Datta S 1997 Electronic Transport in Mesoscopic Systems (2nd ed.) (The United Kingdom: Cambridge University Press) pp102−112

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出版历程
  • 收稿日期:  2019-07-27
  • 修回日期:  2019-09-23
  • 上网日期:  2019-11-26
  • 刊出日期:  2019-12-05

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