First-principles study of electron transport in azulene molecular junction: effect of electrode material on electrical rectification behavior

2018 ◽  
Vol 17 (2) ◽  
pp. 580-585 ◽  
Author(s):  
C. Preferencial Kala ◽  
D. John Thiruvadigal
Keyword(s):  
Electron Transport ◽  
Electrode Material ◽  
First Principles ◽  
Molecular Junction ◽  
First Principles Study

First-principles study on electron transport of carbon dumbbells C60-Cn-C60

2011 ◽  
Vol 135 (4) ◽  
pp. 044703 ◽  
Author(s):  
R. N. Wang ◽  
X. H. Zheng ◽  
L. L. Song ◽  
Z. Zeng
Keyword(s):  
Electron Transport ◽  
First Principles ◽  
First Principles Study

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

2013 ◽  
Vol 27 (16) ◽  
pp. 1350121 ◽  
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.

First-principles study of the electron transport through conjugated molecular wires with different carbon backbones

2012 ◽  
Vol 51 (3) ◽  
pp. 396-403 ◽  
Author(s):  
Jinhuan Yao ◽  
Yanwei Li ◽  
Zhengguang Zou ◽  
Hongbo Wang ◽  
Yufang Shen
Keyword(s):  
Electron Transport ◽  
First Principles ◽  
Molecular Wires ◽  
First Principles Study
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