基于石墨烯电极的齐聚苯乙炔分子器件的整流特性

崔焱; 夏蔡娟; 苏耀恒; 张博群; 陈爱民; 杨爱云; 张婷婷; 刘洋

doi:10.7498/aps.67.20180088

摘要

以齐聚苯乙炔分子为研究对象，采用密度泛函理论与非平衡格林函数相结合的第一性原理方法，对基于石墨烯电极的齐聚苯乙炔分子器件整流特性进行了研究，系统地分析了官能团对分子器件整流特性的影响.通过研究发现，官能团对齐聚苯乙炔分子器件整流特性影响显著，当添加失电子官能团氨基（NH2）时出现正向整流，添加得电子官能团硝基（NO2）时出现反向整流，当同时添加氨基和硝基官能团时，会出现正反向整流交替现象，研究结果表明通过添加不同类型的官能团能有效控制分子整流器的整流特性.

关键词:

Abstract

With the experimental advances in microscale fabrication technology, the designing of functional devices by using single molecules has become one of the most promising methods for the next generation of electronic devices. Molecular rectifier, as a basic component almost for any electronic device, has become a research hotspot in molecular electronics. Recently, one-dimensional graphene nanoribbons (GNRs) which cut off from the novel two-dimensional material-graphene were used as the electrodes for several molecular devices due to their unique electronic structures and transport characteristics. The GNRs have less serious contact problems than metallic electrode materials like gold. In this paper, we investigate the rectifying performances of oligo phenylene ethynylene molecular devices based on graphene electrodes by using the density-functional theory and the non-equilibrium Green's function method. The effect of functional group on the rectifying performances of molecular device is discussed. The results show that the functional group plays a significant role in determining the rectifying performances of oligo phenylene ethynylene molecular device. The rectifying ratio can be effectively tuned by the functional group: adding the donor group (NH2) can lead to the positive rectifying phenomenon, adding the acceptor group (NO2) can trigger the negative rectifying phenomenon, and simultaneously adding NH2 and NO2 groups can bring about an alternate phenomenon between positive and reverse rectifying . The physical mechanism of the rectifying behavior is explained based on the transmission spectra and molecular projected self-consistent Hamiltonian. The transmission spectra of four models (M1-M4) bias voltages in range from-1.0 V to 1.0 V are given. The main transmission peak of M1 for positive bias is similar to that for negative bias, resulting in a weak rectification ratio. However, for M2 and M3, the main transmission peaks for positive and negative bias are significantly different from each other, which shows obviously a rectifying behavior. For M4, the main transmission peak is higher for the bias of (0.44-0.83 V) and also for the bias (0.95-1.00 V), showing an alternate phenomenon between positive and reverse rectifying. The maximum rectification ratio reaches 2.71 by adding an acceptor group (NO2), which suggests that this system has attractive potential applications in future molecular circuit.

Keywords:

作者及机构信息

1.
西安工程大学理学院, 西安 710048

通信作者: 夏蔡娟, caijuanxia@xpu.edu.cn

基金项目: 国家自然科学基金（批准号：11004156，11547172，11475162）、陕西省教育厅专项科研计划（批准号：17JK0339）和陕西省青年科技新星计划（批准号：2016KJXX-45）资助的课题.

Authors and contacts

1.
School of Science, Xi'an Polytechnic University, Xi'an 710048, China

Corresponding author: Xia Cai-Juan, caijuanxia@xpu.edu.cn

Funds: Project supported by the National Nature Science Foundation of China (Grant Nos. 11004156, 11547172,11475162), the Scientific Research Program Fund from Shaanxi Provincial Education Department, China (Grant No. 17JK0339), and the Youth Science and Technology Star Project of Shaanxi Province, China (Grant No. 2016KJXX-45).

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施引文献

[1]	Jalili S, Rafii-Tabar H 2005 Phys. Rev. B 71 165410
[2]	Seminario J M, Zacarias A G, Tour J M 1999 J. Am. Chem. Soc. 121 411
[3]	Ren Y, Chen K Q, Wan Q, Zou B S, Zhang Y 2009 Appl. Phys. Lett. 94 183506
[4]	Soudi A, Aivazian G, Shi S F, Xu X D, Gu Y 2012 Appl. Phys. Lett. 100 033115
[5]	Guisinger N P, Basu R, Baluch A S, Hersam M C 2004 Nanotechnology 15 452
[6]	Fan Z Q, Chen K Q 2010 Appl. Phys. Lett. 96 053509
[7]	Long M Q, Chen K Q, Wang L L, Zou B S 2007 Appl. Phys. Lett. 91 233512
[8]	Fan Z Q, Chen K Q, Wan Q, Duan W H, Zou B S, Shuai Z 2008 Appl. Phys. Lett. 92 263304
[9]	Reed M A, Zhou C, Muller C J, Burgin T P, Tour J M 1997 Science 278 252
[10]	Wang Z C, Gu T, Tada T, Watanabe S 2008 Appl. Phys. Lett. 93 152106
[11]	Donhauser Z J, Mantooth B A, Kelly L A, et al. 2001 Science 292 2303
[12]	Jiang P, Morales G M, You W, Yu L 2004 Angew. Chem. Int. Ed. 43 4471
[13]	Oleynik I I, Kozhushner M A, Posvyanskii V S, Yu L 2006 Phys. Rev. Lett. 96 096803
[14]	Stephane L, Christophe K, Christophe D, Guy A, Dominique V 2003 Nano Lett. 3 741
[15]	Zeng M, Shen L, Yang M, Zhang C, Feng Y 2011 Appl. Phys. Lett. 98 053101
[16]	Aviram A, Ratner M A 1974 Chem. Phys. Lett. 29 277
[17]	Zu F X, Zhang P P, Xiong L, Yin Y, Liu M M, Gao G Y 2017 Acta Phys. Sin. 66 098501(in Chinese) [俎凤霞, 张盼盼, 熊伦, 殷勇, 刘敏敏, 高国营 2017 66 098501]
[18]	Zhitenev N B, Meng H, Bao Z 2002 Phys. Rev. Lett. 88 226801
[19]	Xia C J, Fang C F, Hu G C, Li D M, Liu D S, Xie S J, Zhao M W 2008 Acta Phys. Sin. 57 3148(in Chinese) [夏蔡娟, 房常峰, 胡贵超, 李冬梅, 刘德胜, 解士杰, 赵明文 2008 57 3148]
[20]	Reddy P, Jang S Y, Majumdar A 2007 Science 315 1568
[21]	Zou B, Li Z L, Wang C K, Xue Q K 2005 Acta Phys. Sin. 54 1341(in Chinese) [邹斌, 李宗良, 王传奎, 薛其坤 2005 54 1341]
[22]	Chen J, Wang W, Reed M A, Rawlett A M, Price D W, Tour J M 2000 Appl. Phys. Lett. 77 1224
[23]	Chen J, Reed M A, Rawlett A M, Tour J M 1999 Science 286 1550
[24]	Martn S, Grace I, Bryce M R, Wang C, Jitchati R, Batsanov A S, Higgins S J, Lambert C J, Nichols R J 2010 J. Am. Chem. Soc. 132 9157
[25]	Gonzalez C, Simn-Manso Y, Batteas J, Marquez M, Ratner M, Mujica V 2004 J. Phys. Chem. B 108 18414
[26]	Wan H Q, Xu Y, Zhou G H 2012 J. Chem. Phys. 136 184704
[27]	Tour J M, Kozaki M, Seminario J M 1998 J. Am. Chem. Soc. 120 8486
[28]	Chen C S, Chen X H, Li X Q, Zhang G, Yi G J, Zhang H, Hu J 2004 Acta Phys. Sin. 53 0531(in Chinese) [陈传盛, 陈小华, 李学谦, 张刚, 易国军, 张华, 胡静 2004 53 0531]
[29]	Venkataraman L, Park Y S, Whalley A C, Nuckolls C, Hybertsen M S, Steigerwald M L 2007 Nano Lett. 7 502
[30]	Aragones A C, Darwish N, Im J, Lim B, Choi J, Koo S, Diez-Perez I 2015 Chem. Eur. J. 21 7716
[31]	Zheng J M, Guo P, Ren Z, Jiang Z, Bai J, Zhang Z 2012 Appl. Phys. Lett. 101 083101
[32]	Zheng H X, Wang Z F, Luo T, Shi Q W, Chen J 2007 Phys. Rev. B 75 165414
[33]	Zhao J, Zeng H, Wei J W, Li B, Xu D H 2014 Phys. Lett. A 378 416
[34]	An Y P, Yang Z Q 2011 Appl. Phys. Lett. 99 192102
[35]	Zheng X H, Song L L, Wang R N, Hao H, Guo L J, Zeng Z 2010 Appl. Phys. Lett. 97 153129
[36]	Son Y W, Cohen M L, Louie S G 2006 Nature 444 347
[37]	Barone V, Hod O, Scuseria G E 2006 Nano Lett. 6 2748
[38]	Han M Y, zyilmaz B, Zhang Y, Kim P 2007 Phys. Rev. Lett. 98 206805
[39]	Li X L, Wang X R, Zhang L, Lee S, Dai H J 2008 Science 319 1229
[40]	Cai Y Q, Zhang A H, Feng Y P, Zhang C 2011 J. Chem. Phys. 135 184703
[41]	Liu H M, Li P, Zhao J W 2008 J. Chem. Phys. 129 224704
[42]	Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 245407
[43]	Brandbyge M, Mozos J L, Ordejn P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401
[44]	Soler J M, Artacho E, Gale J D, Garca A, Junquera J, Ordejn P, Snchez-Portal D 2002 J. Phys. Condens. Matter 14 2745

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