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

doi:10.7498/aps.68.20191154

摘要

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.

关键词:

Abstract

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.

Keywords:

作者及机构信息

吉首大学物理与机电工程学院, 吉首　416000

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

Authors and contacts

College of Physics, Mechanical and Electrical Engineering, Jishou University, Jishou 416000, China

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)

文章全文 : translate this paragraph

参考文献

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施引文献

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.

下载: 全尺寸图片幻灯片

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.

下载: 全尺寸图片幻灯片

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.

下载: 全尺寸图片幻灯片

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.

下载: 全尺寸图片幻灯片

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.

下载: 全尺寸图片幻灯片

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.

下载: 全尺寸图片幻灯片

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.

下载: 全尺寸图片幻灯片

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[2]	Aviram A 1989 Angew. Chem. 101 536 Google Scholar
[3]	Zhao P, Fang C, Xia C, Wang Y, Liu D, Xie S 2008 Appl. Phys. Lett. 93 013113 Google Scholar
[4]	Fu Q, Yang J, Luo Y 2009 Appl. Phys. Lett. 95 182103 Google Scholar
[5]	An Y P, Yang Z, Ratner M A 2011 J. Chem. Phys. 135 044706 Google Scholar
[6]	Fan Z Q, Zhang Z H, Deng X Q, Tang G P, Chen K Q 2012 Org. Electron. 13 2954 Google Scholar
[7]	Pan J, Zhang Z, Deng X, Qiu M, Guo C 2010 Appl. Phys. Lett. 97 203104 Google Scholar
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[23]	Wan H, Zhou B, Chen X, Sun C Q, Zhou G 2012 J. Phys. Chem. C 116 2570 Google Scholar
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[25]	Bumm L, Arnold J, Cygan M, Dunbar T, Burgin T, Jones L, Allara D L, Tour J M, Weiss P 1996 Science 271 1705 Google Scholar
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[47]	Waldron D, Haney P, Larade B, MacDonald A, Guo H 2006 Phys. Rev. Lett. 96 166804 Google Scholar
[48]	Waldron D, Timoshevskii V, Hu Y, Xia K, Guo H 2006 Phys. Rev. Lett. 97 226802 Google Scholar
[49]	Perdew J P, Zunger A 1981 Phys. Rev. B 23 5048 Google Scholar
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[51]	Brandbyge M, Mozos J L, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401 Google Scholar
[52]	Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785 Google Scholar
[53]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[54]	Hammer B, Hansen L, Nørskov J 1999 Phys. Rev. B 59 7413 Google Scholar
[55]	Guo B, Liu Q, Chen E, Zhu H, Fang L, Gong J R 2010 Nano Lett. 10 4975 Google Scholar
[56]	Datta S 1997 Electronic Transport in Mesoscopic Systems (2nd ed.) (The United Kingdom: Cambridge University Press) pp102−112

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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