Effect of torsion angle on electronic transport through different anchoring groups in molecular junction

Based on nonequilibrium Green's function and first-principles calculations, we investigate the electronic transport properties of 4,4′-biphenyldithiol functionalized molecular junction with different torsion angles between two phenyl rings. Numerical results show that torsion angle plays an important role in the conducting behavior of molecular junction. By changing the torsion angle, molecule can exhibit a switching behavior. Especially, when the molecule is functionalized with NO 2 side group, it will perform a molecular memory effect. Furthermore, effects of different adsorption positions of sulfur atom on molecular memory are also discussed.

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Effect of Dithiocarboxylate Anchoring Group on Electronic Transport in 4,4′-Biphenyldithiol Molecular Junction

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.428-429.232 ◽

2010 ◽

Vol 428-429 ◽

pp. 232-236

Author(s):

Cai Juan Xia ◽

Han Cheng Liu ◽

Peng Fei Cheng ◽

Chang Feng Fang

Keyword(s):

Electric Field ◽

Electronic Transport ◽

Torsion Angle ◽

Abrupt Change ◽

Molecular Junction ◽

First Principles Calculations ◽

Molecular Conformations ◽

Conductance Switching ◽

External Bias ◽

Anchoring Group

Using nonequilibrium Green’s function and first-principles calculations, we investigate the effects of different molecular conformations induced by torsion angle on electronic transport and their stability in 4,4′-biphenyl bis (dithiocarboxylate) molecular junction under an applied electric field. The results indicate that there are two stable conformations existed in this molecular junction as external bias increasing. An electric field can be used to “switch” one conformation to the other, and there is an abrupt change in the degree of torsion angle in this process. This change is expected to cause a conductance switching in the system. Furthermore, the transport mechanism of this conformational molecular switch is discussed in detail.

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Theoretical investigation of electronic transport mechanism in molecular junction by tunneling

Physica B Condensed Matter ◽

10.1016/j.physb.2020.412705 ◽

2021 ◽

Vol 607 ◽

pp. 412705

Author(s):

Mayra Moura-Moreira ◽

Denner F.S. Ferreira ◽

Jordan Del Nero

Keyword(s):

Theoretical Investigation ◽

Electronic Transport ◽

Transport Mechanism ◽

Molecular Junction

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First-principles study of the electronic transport properties of a C131 -based molecular junction

Solid State Communications ◽

10.1016/j.ssc.2011.07.007 ◽

2011 ◽

Vol 151 (20) ◽

pp. 1424-1427 ◽

Cited By ~ 7

Author(s):

Peng Zhao ◽

Desheng Liu

Keyword(s):

Transport Properties ◽

Electronic Transport ◽

First Principles ◽

Molecular Junction ◽

Electronic Transport Properties ◽

First Principles Study

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Electronic transport through a biphenyl system as a function of torsion angle with a complex absorbing potential to model the self-energy in Scattering approach

Journal of Physics D Applied Physics ◽

10.1088/1361-6463/ac2f17 ◽

2021 ◽

Author(s):

Augusto César Lima Moreira ◽

Celso P de Melo ◽

Luis Silvino Alves Marques

Keyword(s):

Electronic Transport ◽

Torsion Angle ◽

The Self ◽

Self Energy

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Electronic transport property of 4,4′-bipyridine molecular junction

Ultramicroscopy ◽

10.1016/j.ultramic.2005.06.052 ◽

2005 ◽

Vol 105 (1-4) ◽

pp. 293-298 ◽

Cited By ~ 11

Author(s):

Qunxiang Li ◽

Xiaojun Wu ◽

Jing Huang ◽

Jinlong Yang

Keyword(s):

Transport Property ◽

Electronic Transport ◽

Molecular Junction ◽

Electronic Transport Property

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THE INFLUENCE OF THE COUPLING STRENGTH ON THE ELECTRON TRANSPORT THROUGH THE BENZENE-1,4-DITHIOLATE MOLECULAR JUNCTION

Modern Physics Letters B ◽

10.1142/s0217984913501212 ◽

2013 ◽

Vol 27 (16) ◽

pp. 1350121 ◽

Cited By ~ 2

Author(s):

YUNJIN YU ◽

YAOYU LI ◽

LANGHUI WAN ◽

BIN WANG ◽

YADONG WEI

Keyword(s):

Electron Transport ◽

Electronic Transport ◽

Coupling Strength ◽

First Principles ◽

Negative Differential Resistance ◽

Resonant State ◽

Differential Resistance ◽

Stable Configuration ◽

Molecular Junction ◽

Aluminum Metal

The electronic transport properties of one benzene-1,4-dithiolate molecule coupled by two aluminum metal leads were investigated by using first-principles method. The influence of the coupling distance between the molecule and the electrodes on I–V curve was studied thoroughly. Our calculations showed that when the system is in the most stable configuration, where the system total energy is the lowest, and the electron transport is in off-resonant state. Starting from the most stable configuration, when we gradually increase the distance between the molecule and electrodes and so decreasing the coupling strength of the molecule and electrodes, the conductance, as well as the I–V curve, does not decrease immediately but increase quickly at first. Only when we separate the molecule and electrodes far enough, the current begins to drop quickly. The total scattering charge density was presented in order to understand this phenomenon. A one-level quantum dot model is used to explain it. Finally, negative differential resistance was observed and analyzed.

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Effects of Contact Atomic Structure on Electronic Transport in Molecular Junction

Chinese Physics Letters ◽

10.1088/0256-307x/25/5/086 ◽

2008 ◽

Vol 25 (5) ◽

pp. 1840-1843 ◽

Cited By ~ 2

Author(s):

Xia Cai-Juan ◽

Fang Chang-Feng ◽

Hu Gui-Chao ◽

Zhao Peng ◽

Wang Yi-Ming ◽

...

Keyword(s):

Electronic Transport ◽

Atomic Structure ◽

Molecular Junction

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The switching behaviors induced by torsion angle in a diblock co-oligomer molecule with tailoring graphene nanoribbon electrodes

International Journal of Modern Physics B ◽

10.1142/s0217979218500364 ◽

2018 ◽

Vol 32 (04) ◽

pp. 1850036 ◽

Cited By ~ 1

Author(s):

Aiyun Yang ◽

Caijuan Xia ◽

Boqun Zhang ◽

Jun Wang ◽

Yaoheng Su ◽

...

Keyword(s):

Transport Properties ◽

Electronic Transport ◽

Torsion Angle ◽

Density Functional ◽

Graphene Nanoribbon ◽

Molecular Device ◽

Functional Theory ◽

Electronic Transport Properties ◽

Current Voltage ◽

Current Voltage Characteristics

By applying first-principles method based on density functional theory combined with nonequilibrium Green’s function, we investigate the effect of torsion angle on the electronic transport properties in dipyrimidinyl–diphenyl co-oligomer molecular device with tailoring graphene nanoribbon electrodes. The results show that the torsion angle plays an important role on the electronic transport properties of the molecular device. When the torsion angle rotates from 0[Formula: see text] to 90[Formula: see text], the molecular devices exhibit very different current–voltage characteristics which can realize the on and off states of the molecular switch.

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