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

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.

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

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.

Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies

2019 ◽  
Vol 21 (32) ◽  
pp. 17859-17867 ◽  
Author(s):  
El-Abed Haidar ◽  
Sherif Abdulkader Tawfik ◽  
Catherine Stampfl ◽  
Kimihiko Hirao ◽  
Kazunari Yoshizawa ◽  
...  
Keyword(s):  
Electronic Transport ◽  
First Principles ◽  
Quantum Interference ◽  
Switching Behavior ◽  
First Principles Calculations ◽  
Molecular Switching ◽  
Redox Switching

Azulenequinone undergoes destructive quantum interference that leads to molecular switching behavior, as demonstrated by a combined first principles calculations and diagrammatic approaches.

Influence of spatial distribution of molecule on the switching behavior: A first-principles study

2018 ◽  
Vol 17 (06) ◽  
pp. 1850038 ◽  
Author(s):  
Jingjuan Yang ◽  
Xiaoxiao Han ◽  
Peipei Yuan ◽  
Baoan Bian ◽  
Bin Liao
Keyword(s):  
Spatial Distribution ◽  
Electronic Transport ◽  
First Principles ◽  
Negative Differential Resistance ◽  
Differential Resistance ◽  
Switching Behavior ◽  
Spatial Distributions ◽  
Transmission Spectra ◽  
First Principles Calculations ◽  
Negative Differential Resistance Effect

We perform first-principles calculations to investigate the electronic transport properties of chalcone and flavanone molecules sandwiched between graphene electrodes. These two molecules can be reversibly converted between open and closed states induced by pH, and the significant switching behaviors are observed. The currents and switching ratios are influenced by rotating molecules around the [Formula: see text] axis, which are discussed by the transmission eigenstates, electrostatic potential distributions and transmission spectra. The observed negative differential resistance effect is explained in chalcone configuration. The results suggest that spatial distributions of molecules will influence the performance of devices, indicating a potential application in future molecular circuits.

scholarly journals Rectifying Performance of Heterojunction Based on α-Borophene Nanoribbons with Edge Passivation

2020 ◽  
Vol 15 (1) ◽  
Author(s):  
Guoliang Yu ◽  
Wence Ding ◽  
Xianbo Xiao ◽  
Xiaobo Li ◽  
Guanghui Zhou
Keyword(s):  
Electronic Transport ◽  
First Principles ◽  
First Principles Calculations ◽  
Zigzag Edge ◽  
Hydrogen Atoms ◽  
Rectification Effect ◽  
Structural Details ◽  
Potential Applications ◽  
Matching Degree ◽  
The Right

Abstract We propose a planar model heterojunction based on α-borophene nanoribbons and study its electronic transport properties. We respectively consider three types of heterojunctions. Each type consists of two zigzag-edge α-borophene nanoribbons (Z αBNR), one is metallic with unpassivated or passivated edges by a hydrogen atom (1H-Z αBNR) and the other is semiconducting with the edge passivated by two hydrogen atoms (2H-Z αBNR) or a single nitrogen atom (N-Z αBNR). Using the first-principles calculations combined with the nonequilibrium Green’s function, we observe that the rectifying performance depends strongly on the atomic structural details of a junction. Specifically, the rectification ratio of the junction is almost unchanged when its left metallic ribbon changes from ZBNR to 1H-Z αBNR. However, its ratio increases from 120 to 240 when the right semiconducting one varies from 2H-Z αBNR to N-Z αBNR. This rectification effect can be explained microscopically by the matching degree the electronic bands between two parts of a junction. Our findings imply that the borophene-based heterojunctions may have potential applications in rectification nano-devices.

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

2009 ◽  
Vol 373 (41) ◽  
pp. 3787-3794 ◽  
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

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.

The electronic transport properties of zigzag silicene nanoribbon slices with edge hydrogenation and oxidation

2016 ◽  
Vol 18 (16) ◽  
pp. 11513-11519 ◽  
Author(s):  
Dongqing Zou ◽  
Wenkai Zhao ◽  
Changfeng Fang ◽  
Bin Cui ◽  
Desheng Liu
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
First Principles ◽  
First Principles Calculations ◽  
Electronic Transport Properties

First principles calculations were carried out to investigate the electronic transport properties of H or H2 edge-hydrogenated zigzag silicene nanoribbon (ZSiNR) slices, as well as OH or O edge-oxidized ZSiNR slices connected with H-terminated ZSiNR electrodes.

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