Theoretical investigation of electronic transport mechanism in molecular junction by tunneling

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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Theoretical Investigation on the Electronic Transport Properties of Iron(II) Porphyrin for CO Sensing with Single-walled Carbon Nanotubes

Chemistry Letters ◽

10.1246/cl.140016 ◽

2014 ◽

Vol 43 (5) ◽

pp. 735-737 ◽

Cited By ~ 2

Author(s):

Yuanyuan He ◽

Jinjiang Zhang ◽

Jianwei Zhao

Keyword(s):

Carbon Nanotubes ◽

Transport Properties ◽

Theoretical Investigation ◽

Electronic Transport ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Electronic Transport Properties ◽

Walled Carbon Nanotubes

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

Physics Letters A ◽

10.1016/j.physleta.2009.08.016 ◽

2009 ◽

Vol 373 (41) ◽

pp. 3787-3794 ◽

Cited By ~ 13

Author(s):

Cai-Juan Xia ◽

Chang-Feng Fang ◽

Peng Zhao ◽

Shi-Jie Xie ◽

De-Sheng Liu

Keyword(s):

Electronic Transport ◽

Torsion Angle ◽

Molecular Junction ◽

Anchoring Groups

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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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A theoretical investigation of the effect of adsorbed NO2 molecules on electronic transport in semiconducting single-walled carbon nanotubes

Carbon ◽

10.1016/j.carbon.2010.09.062 ◽

2011 ◽

Vol 49 (3) ◽

pp. 955-965 ◽

Cited By ~ 20

Author(s):

Shang-Chieh Hsieh ◽

Shih-Min Wang ◽

Feng-Yin Li

Keyword(s):

Carbon Nanotubes ◽

Theoretical Investigation ◽

Electronic Transport ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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EFFECT OF TORSION ANGLE IN 4,4′-BIPHENYLDITHIOL FUNCTIONALIZED MOLECULAR JUNCTION

International Journal of Modern Physics B ◽

10.1142/s0217979211058213 ◽

2011 ◽

Vol 25 (05) ◽

pp. 699-710

Author(s):

CAI-JUAN XIA ◽

CHANG-FENG FANG ◽

PENG ZHAO ◽

DE-SHENG LIU

Keyword(s):

Electronic Transport ◽

First Principles ◽

Torsion Angle ◽

Switching Behavior ◽

Molecular Junction ◽

Side Group ◽

First Principles Calculations ◽

Molecular Memory ◽

Torsion Angles ◽

Phenyl Rings

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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