Self-consistent GW calculations of electronic transport in thiol- and amine-linked molecular junctions

2011 ◽  
Vol 83 (11) ◽  
Author(s):  
M. Strange ◽  
C. Rostgaard ◽  
H. Häkkinen ◽  
K. S. Thygesen
Keyword(s):  
Electronic Transport ◽  
Molecular Junctions ◽  
Self Consistent

Electronic transport through Li@C59X (X = B or N) molecular junctions

2013 ◽  
Vol 88 (2) ◽  
pp. 145-150 ◽  
Author(s):  
H. Vanaie ◽  
M. Yaghobi ◽  
S. M. Elahi ◽  
M. Abolhasani ◽  
F. A. Larijani
Keyword(s):  
Electronic Transport ◽  
Molecular Junctions

scholarly journals Electronic transport properties of oligophenyleneethynylene molecular junctions in alkaline and acid solutions

2014 ◽  
Vol 63 (6) ◽  
pp. 068502
Author(s):  
Lin Xiao-Na ◽  
Zhang Guang-Ping ◽  
Ren Jun-Feng ◽  
Yuan Xiao-Bo ◽  
Hu Gui-Chao
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Molecular Junctions ◽  
Acid Solutions ◽  
Electronic Transport Properties

Theoretical estimation of size effects on the electronic transport in tailored graphene nanoribbons

2020 ◽  
Author(s):  
Na Cheng ◽  
Feng Chen ◽  
Nan Wang ◽  
Zhuocong Xiao ◽  
Colm Durkan ◽  
...  
Keyword(s):  
Electronic Transport ◽  
Size Effects ◽  
Graphene Nanoribbons ◽  
Molecular Junctions ◽  
Theoretical Estimation ◽  
Potential Applications

Focusing on the potential applications of tailored graphene nanoribbons (t-GNRs), this work systematically studies the size effects on the electronic transport in t-GNR-based molecular junctions. As a result of the...

EFFECT OF ASYMMETRIC LATERAL LINKING GROUPS ON THE ELECTRONIC TRANSPORT IN MOLECULAR DEVICE

2021 ◽  
Author(s):  
YAMIN WU ◽  
BIN LIAO ◽  
GUOLIANG WANG ◽  
BAOAN Bian
Keyword(s):  
Density Functional Theory ◽  
Molecular Orbital ◽  
Electronic Transport ◽  
Density Functional ◽  
Molecular Junctions ◽  
Frontier Molecular Orbital ◽  
Asymmetric Distribution ◽  
Molecular Device ◽  
Functional Theory ◽  
Lateral Linking

The effect of asymmetric lateral linking groups on the electronic transport is investigated in the biphenyl molecule-based device with gold electrodes with the framework of density functional theory and nonequilibrium Green’s function. The asymmetric lateral linking groups reduce the currents of molecular junctions, and result in the reverse rectifying behavior. The devices with asymmetric lateral linking groups –SH and –SCH3 have maximum rectifying ratios, while the asymmetric lateral linking group –SH and –NH2 cause minimum rectifying ratios. The calculated results suggest that the asymmetric lateral linking group induces the reduced coupling between molecule and right electrode, asymmetric distribution of frontier molecular orbital and asymmetric evolution of the molecular orbital eigenenergies, accounting for the rectifying behavior.

Contact geometry and electronic transport properties of Ag–benzene–Ag molecular junctions

2012 ◽  
Vol 397 ◽  
pp. 82-86 ◽  
Author(s):  
Yang Li ◽  
Peng Wei ◽  
Meilin Bai ◽  
Ziyong Shen ◽  
Stefano Sanvito ◽  
...  
Keyword(s):  
Transport Properties ◽  
Electronic Transport ◽  
Contact Geometry ◽  
Molecular Junctions ◽  
Electronic Transport Properties
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