The effects of side groups on the electronic transport properties of carbon chain molecular devices

2012 ◽  
Vol 45 ◽  
pp. 82-85 ◽  
Author(s):  
X.Z. Wu ◽  
M.Q. Long ◽  
L.N. Chen ◽  
C. Cao ◽  
S.S. Ma ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Carbon Chain ◽  
Molecular Devices ◽  
Electronic Transport Properties

scholarly journals Effect of chemical modification on electronic transport properties of carbyne

2021 ◽  
Author(s):  
G. R. Berdiyorov ◽  
U. Khalilov ◽  
H. Hamoudi ◽  
Erik C. Neyts
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Structural Changes ◽  
Carbon Chain ◽  
Functional Formalism ◽  
Functional Theory ◽  
Carbon Allotrope ◽  
Electronic Transport Properties ◽  
Interface Structures

AbstractUsing density functional theory in combination with the Green’s functional formalism, we study the effect of surface functionalization on the electronic transport properties of 1D carbon allotrope—carbyne. We found that both hydrogenation and fluorination result in structural changes and semiconducting to metallic transition. Consequently, the current in the functionalization systems increases significantly due to strong delocalization of electronic states along the carbon chain. We also study the electronic transport in partially hydrogenated carbyne and interface structures consisting of pristine and functionalized carbyne. In the latter case, current rectification is obtained in the system with rectification ratio up to 50%. These findings can be useful for developing carbyne-based structures with tunable electronic transport properties.

Electronic transport properties of molecular devices

2003 ◽  
Vol 19 (1-2) ◽  
pp. 139-144 ◽  
Author(s):  
A. Pecchia ◽  
L. Latessa ◽  
A. Di Carlo ◽  
P. Lugli ◽  
Th. Neihaus
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Molecular Devices ◽  
Electronic Transport Properties

EFFECTS OF STRUCTURAL AND CENTRAL METAL IONS MODIFICATION ON THE ELECTRONIC TRANSPORT PROPERTIES OF PORPHYRIN MOLECULAR JUNCTIONS

2008 ◽  
Vol 22 (09) ◽  
pp. 661-670 ◽  
Author(s):  
MENG-QIU LONG ◽  
LINGLING WANG ◽  
KE-QIU CHEN
Keyword(s):  
Metal Ions ◽  
Transport Properties ◽  
Electronic Transport ◽  
Density Functional ◽  
Molecular Devices ◽  
Theory Approach ◽  
Central Metal ◽  
Electronic Transport Properties ◽  
Benzene Rings ◽  
Greens Function

We investigate the electronic transport properties of molecular devices constructed by porphyrin modulated with central metal ions by applying the elastic scattering Greens function theory approach in combination with the hybrid density functional theory. The effect of the porphyrin center metal ions and the twisting of the middle benzene rings on the electronic transport properties of the molecular devices is considered in detail. The results show that the the center metal ions can enhance the coupling of the molecule and electrode, while the twisting of the middle benzene rings is of a opposite effect.

Effects of partial hydrogenation on electronic transport properties in C60 molecular devices

2012 ◽  
Vol 152 (23) ◽  
pp. 2123-2127 ◽  
Author(s):  
L.N. Chen ◽  
C. Cao ◽  
X.Z. Wu ◽  
S.S. Ma ◽  
W.R. Huang ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Molecular Devices ◽  
Partial Hydrogenation ◽  
Electronic Transport Properties

The electronic transport properties in C60 molecular devices with different contact distances

2011 ◽  
Vol 375 (14) ◽  
pp. 1602-1607 ◽  
Author(s):  
Guomin Ji ◽  
Yaxin Zhai ◽  
Changfeng Fang ◽  
Yuqing Xu ◽  
Bin Cui ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Molecular Devices ◽  
Electronic Transport Properties

Electronic transport properties of pheny1 based molecular devices

2009 ◽  
Vol 149 (1-2) ◽  
pp. 60-63 ◽  
Author(s):  
Z. Zhang ◽  
Z. Yang ◽  
J. Yuan ◽  
H. Zhang ◽  
Q. Ming ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Molecular Devices ◽  
Electronic Transport Properties

Elucidating the influence of anchoring geometry on the electronic transport of carbon-atom chains

2021 ◽  
pp. 2150216
Author(s):  
Zhi Chen ◽  
Jun Cao ◽  
Yichao Zhang ◽  
Rong Zhong
Keyword(s):  
Charge Transfer ◽  
Carbon Atom ◽  
Transport Properties ◽  
Chain Length ◽  
Electronic Transport ◽  
First Principles ◽  
Carbon Chain ◽  
Molecular Devices ◽  
Theoretical Support ◽  
Electronic Doping

In this work, the transport properties of carbon atom chains sandwiched between Au (100) nanoelectrodes with different anchored structures have been studied using a combination of first principles and nonequilibrium Green’s function. The results show that the transport properties of the carbon chain are not only related to the chain length and the number of C atoms (odd/even), but also related to the anchoring structure of nanoelectrodes. For the same chain length and bias voltage, the current of the H–H model is about three times that of the T–T model due to more charge transfer. Meanwhile, it was also found that the C atom in contact with the electrode has a large amount of charge transfer, which provides an effective way for the electronic doping of semiconductor devices. These findings can provide theoretical support for the design of molecular devices based on the C-chain.

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