Molecular junction stretching and interface recognition: Decode the mystery of high/low conductance switching in stretching process of 4, 4′-bipyridine molecular junction

Suo Yu-Qing; Liu Ran; Sun Feng; Niu Le-Le; Wang Shuang-Shuang; Liu Lin; Li Zong-Liang

doi:10.7498/aps.69.20201297

Abstract

The high/low conductance switching in stretching process of 4,4′-bipyridine molecular junction is a distinctive phenomenon in molecular electronics, which is still a mystery and has been unsolved for more than one decade. Based on the techniques and processes of experimental measurement, the ab initio-based adiabatic molecule-junction-stretch simulation (AMJSS) method is developed, by which the stretching processes of 4,4′-bipyridine molecular junctions are calculated. The conductance traces of the molecular systems in the stretching processes are studied and the mystery of high/low conductance switching in the stretching processes of 4,4′-bipyridine molecular junction is decoded by using the one-dimensional transmission combined with the three-dimensional correction approximation (OTCTCA) method. The numerical results show that, in the stretching process of 4,4′-bipyridine molecular junction, the upper terminal nitrogen atom in the pyridine ring is easy to vertically adsorb on the second gold layer of the probe electrode. At the same time, the molecule produces unique lateral-pushing force to push the tip atoms of the probe electrode aside. Thus, the high conductance plateau arises. With the molecular junction further stretched, the upper terminal nitrogen atom of the molecule shifts from the second gold layer to the tip gold atom of the probe electrode with the tip gold atom moving back to the original lattice position. Consequently, the conductance value decreases by about 5–8 times, and the low conductance plateau is presented. According to our calculations, the phenomenon of high/low conductance switching in the stretching process of 4,4′-bipyridine molecular junction also indicates that, single surface gold atom often lies on the surface of substrate electrode. Moreover, the phenomenon of high/low conductance switching can only be found when the molecule is adsorbed on the surface gold atom of the substrate electrode. Thus, using conductance traces measured in the stretching processes of molecular junction and with the help of theoretical calculations, the interface structures of molecular junctions can be recognized efficiently. Our study not only decodes the physical process and intrinsic mechanism of the high/low conductance switching phenomenon of 4,4′-bipyridine molecular junction, but also provides significant technique information for using pyridine-based molecule to construct functional molecular devices, such as molecular switch, molecule memory, molecular sensor, etc.

Keywords:

Authors and contacts

School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Corresponding author: Li Zong-Liang, lizongliang@sdnu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grants Nos. 11974217, 11874242) and the Natural Science Foundation of Shandong Province, China (Grant No. ZR2018MA037)

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References

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Cited By

图 1 STM-BJ技术中分子结形成原理示意图

Figure 1. The schematic structure of the forming principle of molecular junction in STM-BJ technique.

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图 2 分子体系在拉伸过程中的结构演化　(a)−(d) 吸附在基底电极表面金原子上的4, 4′-二吡啶分子结(体系I)的拉伸与结构演化过程; (e)−(g) 吸附在基底电极表面上的4, 4′-二吡啶分子结(体系II)的拉伸与结构演化过程; (h)−(k) 吸附在基底电极表面金原子上的4, 4′-二氨基联苯分子结(体系III)的拉伸与结构演化过程

Figure 2. Configuration evolutions in the stretching processes of molecular junctions: (a)−(d) Stretching and configuration evolution process of 4, 4′-bipyridine molecular junction, in which the 4, 4′-bipyridine molecule is adsorbed on the surface Au atom of substrate electrode (denoted as System I); (e)−(g) stretching and configuration evolution process of 4, 4′-bipyridine molecular junction, in which the 4, 4′-bipyridine molecule is adsorbed on the surface of substrate electrode (denoted as System II); (h)−(k) stretching and configuration evolution process of 4, 4′-diaminobiphenyl molecular junction, in which the 4, 4′-diaminobiphenyl molecule is adsorbed on the surface Au atom of substrate electrode (denoted as System III).

DownLoad: Full-Size Img PowerPoint

图 3 分子体系拉伸过程中的能量、作用力和电导变化曲线　(a) 体系I拉伸过程中的能量、作用力随电极距离的变化曲线及其(b) 电导变化曲线, 其中左下插图为文献[53]中实验测量结果, 右上插图为非平衡格林函数(NEGF)方法计算结果; (c) 体系II 和 (d) 体系III的能量、作用力随电极距离的变化曲线, (c)中插图为体系II拉伸过程中电导变化曲线

Figure 3. Energy, force, and conductance traces of the molecular junctions in the stretching processes: (a) Energy, force and (b) conductance traces as functions of electrode distances for the stretching process of system I. The bottom-left inset in (b) is the experimental conductance traces that are reported in Ref. [53], and the top-right inset in (b) is the results calculated by applying NEGF method. (c) Energy and force traces as functions of electrode distances for the stretching process of system II and (d) system III. The inset in (c) is the conductance traces of system II.

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图 4 图2体系I (b)和体系I (c)中同时扩展到分子与探针电极上的所有占据分子轨道空间分布图, 图中数字为各轨道相对于费米能级的能量(单位: eV)

Figure 4. Spatial distributions of occupied molecular orbitals of System I (b) and System I (c) in Fig. 2 that are delocalized on the molecule and probe electrode simultaneously. The numbers in the figures are the orbital energy relative to the Fermi level (the unit is eV)

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图 5 (a) 分子吸附到探针电极第二层金原子上(图2中体系I (b))和 (b) 分子吸附到探针电极尖端金原子上(图2中体系I (c))体系所在的空间的电势分布图

Figure 5. (a) Spatial distributions of potential of the system that the molecule adsorbs on the second gold layer of prob electrode (system I (b) in Fig. 2) and (b) the system that the molecule adsorbs on the top gold of prob electrode (system I (c) in Fig. 2).

DownLoad: Full-Size Img PowerPoint

[1]	Binning G, Rohrer H, Gerber C, Weibel E 1982 Phys. Rev. Lett. 49 57 Google Scholar
[2]	Schneider N L, Johansson P, Berndt R 2013 Phys. Rev. B 87 045049 Google Scholar
[3]	Frei M, Aradhya S V, Koentopp M, Hybertsen M S, Venkataraman L 2011 Nano Lett. 11 1518 Google Scholar
[4]	Pobelov I V, Meszaros G, Yoshida K, Mishchenko A, Gulcur M, Bryce M R, Wandlowski T 2012 J. Phys.: Condens. Matter 24 164210 Google Scholar
[5]	Reed M A, Zhou C, Muller C J, Burgin T P, Tour J M 1997 Science 278 252 Google Scholar
[6]	Zhao Z K, Liu R, Mayer D, Coppola M, Sun L, Kim Y, Wang C K, Ni L F, Chen X, Wang M N, Li Z L, Lee T, Xiang D 2018 Small 14 1703815 Google Scholar
[7]	Xu B, Tao N J 2003 Science 301 1221 Google Scholar
[8]	Liu R, Bi J J, Xie Z X, Yin K K, Wang D Y, Zhang G P, Xiang D, Wang C K, Li Z L 2018 Phys. Rev. Appl. 9 054023 Google Scholar
[9]	Sun D D, Su W Y, Wang F, Feng W X, Heng C L 2018 Chin. Phys. Lett. 35 017201 Google Scholar
[10]	Liu Y, Xia C J, Zhang B Q, Zhang T T, Cui Y, Hu Z Y 2018 Chin. Phys. Lett. 35 067101 Google Scholar
[11]	Li Z L 2011 Chin. J. Chem. Phys. 24 194 Google Scholar
[12]	Jia C C, Migliore A, Xin N, Huang S Y, Wang J Y, Yang Q, Wang S P, Chen H L, Wang D M, Feng B Y, Liu Z R, Zhang G Y, Qu D H, Tian H, Ratner M A, Xu H Q, Nitzan A, Guo X F 2016 Science 352 1433 Google Scholar
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[15]	Li Y Q, Kan H J, Miao Y Y, Yang L, Qiu S, Zhang G P, Ren J F, Wang C K, Hu G C 2020 Chin. Phys. B 29 017303 Google Scholar
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[23]	Jiang Z L, Wang H, Wang Y F, Sanvito S, Hou S 2017 J. Phys. Chem. C 121 27344 Google Scholar
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[25]	Xiang D, Jeong H, Kim D, Lee T, Cheng Y, Wang Q, Mayer D 2013 Nano Lett. 13 2809 Google Scholar
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[39]	孙峰, 刘然, 索雨晴, 牛乐乐, 傅焕俨, 季文芳, 李宗良 2019 物理学报 68 178502 Google Scholar Sun F, Liu R, Suo Y Q, Niu L L, Fu H Y, Ji W F, Li Z L 2019 Acta Phys. Sin. 68 178502 Google Scholar
[40]	Dadosh T, Gordin Y, Krahne R, Khivrich I, Mahalu D, Frydman V, Sperling J, Yacoby A, Bar-Joseph I 2005 Nature 436 677 Google Scholar
[41]	Zhang Y, Ye G, Soni S, Qiu X, Krijger T L, Jonkman H T, Carlotti M, Sauter E, Zharnikov M, Chiechi R C 2018 Chem. Sci. 9 4414 Google Scholar
[42]	Li Z L, Yi X H, Liu R, Bi J J, Fu H Y, Zhang G P, Song Y Z, Wang C K 2017 Sci. Rep. 7 4195 Google Scholar
[43]	Li Z L, Sun F, Bi J J, Liu R, Suo Y Q, Fu H Y, Zhang G P, Song Y Z, Wang D Y, Wang C K 2019 Physica E 106 270 Google Scholar
[44]	Ferri N, Algethami N, Vezzoli A, Sangtarash S, McLaughlin M, Sadeghi H, Lambert C J, Nichols R J, Higgins S J 2019 Angew. Chem. Int. Ed. 58 16583 Google Scholar
[45]	Kim Y, Hellmuth T J, Bürkle M, Pauly F, Scheer E 2011 ACS Nano 5 4104 Google Scholar
[46]	Martin C A, Ding D, Sørensen J K, Bjørnholm T, Van. Ruitenbeek J M, Van Der Zant H S J 2008 J. Am. Chem. Soc. 130 13198 Google Scholar
[47]	Zhan C, Wang G, Zhang X G, Li Z H, Wei J Y, Si Y, Yang Y, Hong W, Tian Z Q 2019 Angew. Chem. Int. Ed. 58 14534 Google Scholar
[48]	Venkataraman L, Klare J E, Nuckolls C, Hybertsen M S, Steigerwald M L 2006 Nature 442 904 Google Scholar
[49]	Pan Z C, Li J, Chen L J, Tang Y X, Shi J, Liu J Y, Liao L J, Hong W J 2019 Sci. China Chem. 62 1245 Google Scholar
[50]	Kamenetska M, Quek S Y, Whalley A C, Steigerwald M L, Choi H J, Louie S G, Nuckolls C, Hybertsen M S, Neaton J B, Venkataraman L 2010 J. Am. Chem. Soc. 132 6817 Google Scholar
[51]	Kim T, Darancet P, Widawsky J R, Kotiuga M, Quek S Y, Neaton J B, Venkataraman L 2014 Nano Lett. 14 794 Google Scholar
[52]	Ismael A K, Wang K, Vezzoli A, Al-Khaykanee M K, Gallagher H E, Grace I M, Lambert C J, Xu B, Nichols R J, Higgins S J 2017 Angew. Chem. Int. Ed. 56 15378 Google Scholar
[53]	Quek S Y, Kamenetska M, Steigerwald M L, Choi H J, Louie S G, Hybertsen M S, Neaton J B, Venkataraman L 2009 Nat. Nanotechnol 4 230 Google Scholar
[54]	Aradhya S V, Frei M, Hybertsen M S, Venkataraman L 2012 Nat. Mater. 11 872 Google Scholar
[55]	Qiu S, Miao Y Y, Zhang G P, Ren J F, Wang C K, Hu G C 2019 J. Magn. Magn. Mater. 479 247 Google Scholar
[56]	Frisch M J, Trucks G W, Schlegel H B, et al. 2013 Gaussian 09, Revision D.01, Gaussian, Inc., Wallingford CT
[57]	Liu R, Wang C K, Li Z L 2016 Sci. Rep. 6 21946 Google Scholar
[58]	Soler J M, Artacho E, Gale J D, García A, Unquera J, Ordejón P, Sánchez-Portal D 2002 J. Phys.: Condens. Matter 14 2745 Google Scholar
[59]	Taylor J, Guo H, Wang J 2001 Phys. Rev. B 63 245407 Google Scholar
[60]	Brandbyge M, Mozos J L, Ordejón P, Taylor J, Stokbro K 2002 Phys. Rev. B 65 165401 Google Scholar

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Vol. 69, Issue 20 - 2020-10-20

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