Rectifying performances of oligo phenylene ethynylene molecular devices based on graphene electrodes

Cui Yan; Xia Cai-Juan; Su Yao-Heng; Zhang Bo-Qun; Chen Ai-Min; Yang Ai-Yun; Zhang Ting-Ting; Liu Yang

doi:10.7498/aps.67.20180088

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:

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).

References

[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

Cited By

[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

[1]	Xing Hai-Ying, Zhang Zi-Han, Wu Wen-Jing, Guo Zhi-Ying, Ru Jin-Dou. Regulation and mechanism of graphene electrode bending on negative differential resistance of 2-phenylpyridine molecular devices. Acta Physica Sinica, 2023, 72(3): 038502. doi: 10.7498/aps.72.20221212
[2]	Wu Cheng-Wei, Ren Xue, Zhou Wu-Xing, Xie Guo-Feng. Theoretical study of anisotropy and ultra-low thermal conductance of porous graphene nanoribbons. Acta Physica Sinica, 2022, 71(2): 027803. doi: 10.7498/aps.71.20211477
[3]	. Theoretical Study on Anisotropy and Ultra-low Thermal Conductance of Porous Graphene nanoribbons. Acta Physica Sinica, 2021, (): . doi: 10.7498/aps.70.20211477
[4]	He Yan-Bin, Bai Xi. Electron transport of one-dimensional non-conjugated (CH₂)_n molecule chain coupling to graphene electrode. Acta Physica Sinica, 2021, 70(4): 046201. doi: 10.7498/aps.70.20200953
[5]	Cui Yan, Xia Cai-Juan, Su Yao-Heng, Zhang Bo-Qun, Zhang Ting-Ting, Liu Yang, Hu Zhen-Yang, Tang Xiao-Jie. Switching characteristics of anthraquinone molecular devices based on graphene electrodes. Acta Physica Sinica, 2021, 70(3): 038501. doi: 10.7498/aps.70.20201095
[6]	Li Yuan-Yuan, Hu Zhu-Bin, Sun Hai-Tao, Sun Zhen-Rong. Density functional theory studies on the excited-state properties of Bilirubin molecule. Acta Physica Sinica, 2020, 69(16): 163101. doi: 10.7498/aps.69.20200518
[7]	Liang Jin-Tao, Yan Xiao-Hong, Zhang Ying, Xiao Yang. Non-collinear magnetism and electronic transport of boron or nitrogen doped zigzag graphene nanoribbon. Acta Physica Sinica, 2019, 68(2): 027101. doi: 10.7498/aps.68.20181754
[8]	Cui Shu-Wen, Li Lu, Wei Lian-Jia, Qian Ping. Theoretical study of density functional of confined CO oxidation reaction between bilayer graphene. Acta Physica Sinica, 2019, 68(21): 218101. doi: 10.7498/aps.68.20190447
[9]	Zu Feng-Xia, Zhang Pan-Pan, Xiong Lun, Yin Yong, Liu Min-Min, Gao Guo-Ying. Design and electronic transport properties of organic thiophene molecular rectifier with the graphene electrodes. Acta Physica Sinica, 2017, 66(9): 098501. doi: 10.7498/aps.66.098501
[10]	Yang Guang-Min, Xu Qiang, Li Bing, Zhang Han-Zhuang, He Xiao-Guang. Quantum capacitance performance of different nitrogen doping configurations of graphene. Acta Physica Sinica, 2015, 64(12): 127301. doi: 10.7498/aps.64.127301
[11]	Liu Fu-Ti, Cheng Yan, Chen Xiang-Rong, Cheng Xiao-Hong, Zeng Zhi-Qiang. Theoretical calculation of electron transport properties of the Au-Si60-Au molecular junctions. Acta Physica Sinica, 2014, 63(17): 177304. doi: 10.7498/aps.63.177304
[12]	Liu Fu-Ti, Cheng Yan, Yang Fu-Bin, Cheng Xiao-Hong, Chen Xiang-Rong. First-principles calculations of the electron transport through Si4 cluster. Acta Physica Sinica, 2013, 62(14): 140504. doi: 10.7498/aps.62.140504
[13]	Liu Fu-Ti, Cheng Yan, Yang Fu-Bin, Cheng Xiao-Hong, Chen Xiang-Rong. First-principles calculations of the electronic transport in Au-Si-Au junctions. Acta Physica Sinica, 2013, 62(10): 107401. doi: 10.7498/aps.62.107401
[14]	Huang Yao-Qing, Hao Cheng-Hong, Zheng Ji-Ming, Ren Zhao-Yu. Si cluster based spintronics:a density functional theory study. Acta Physica Sinica, 2013, 62(8): 083601. doi: 10.7498/aps.62.083601
[15]	Wang Jian-Jun, Wang Fei, Yuan Peng-Fei, Sun Qiang, Jia Yu. First-principles study of nanoscale friction between graphenes. Acta Physica Sinica, 2012, 61(10): 106801. doi: 10.7498/aps.61.106801
[16]	Fan Zhi-Qiang, Xie Fang. Effect of B and N doping on the negative differential resistance in molecular device. Acta Physica Sinica, 2012, 61(7): 077303. doi: 10.7498/aps.61.077303
[17]	Guo Chao, Zhang Zhen-Hua, Pan Jin-Bo, Zhang Jun-Jun. Effects of end groups on the rectifying performance in D-B-A molecular rectifiers. Acta Physica Sinica, 2011, 60(11): 117303. doi: 10.7498/aps.60.117303
[18]	Pan Jin-Bo, Zhang Zhen-Hua, Qiu Ming, Guo Chao. Regulating effect of a bonding bridge on rectifying performance in molecular rectifiers. Acta Physica Sinica, 2011, 60(3): 037302. doi: 10.7498/aps.60.037302
[19]	Qiu Ming, Zhang Zhen-Hua, Deng Xiao-Qing. Analysis on transport sensitivity for a carbon atomic wire attached with side groups. Acta Physica Sinica, 2010, 59(6): 4162-4169. doi: 10.7498/aps.59.4162
[20]	Zheng Xin-Liang, Zheng Ji-Ming, Ren Zhao-Yu, Guo Ping, Tian Jin-Shou, Bai Jin-Tao. First-principles investigations on the electron transport of a TaSi3 cluster. Acta Physica Sinica, 2009, 58(8): 5709-5715. doi: 10.7498/aps.58.5709

Catalog

Vol. 67, Issue 11 - 2018-06-05

Metrics

Abstract views: 6653
PDF Downloads: 107
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板