Theoretical investigation of electronic transport mechanism in molecular junction by tunneling

In the present work, we have investigated the electronic transport mechanism through molecular junctions by tunneling in 1D and quasi-1D systems. The first is composed of a central atom as a scattering region and polyynes as electrodes. The second system has carbon nanotubes as electrodes and a cent...

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Published inPhysica. B, Condensed matter Vol. 607; p. 412705
Main Authors Moura-Moreira, Mayra, Ferreira, Denner F.S., Del Nero, Jordan
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 15.04.2021
Elsevier BV
Subjects
Carbon
Carbon nanotubes
Central atom
Density functional theory
Electrodes
Electron transport
Electronic transport
Electronics
Green's functions
Nanotubes
Scattering
Systems 1D
Systems quasi -1D
Transport mechanism
Transport properties
Tunneling
Transport mechanism
Tunneling
Systems quasi -1D
Central atom
Electronic transport
Systems 1D
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Summary:In the present work, we have investigated the electronic transport mechanism through molecular junctions by tunneling in 1D and quasi-1D systems. The first is composed of a central atom as a scattering region and polyynes as electrodes. The second system has carbon nanotubes as electrodes and a central atom as scattering region. In both systems, the sodium atom is weakly connected to the electrodes. The electronic transport properties were obtained through Density Functional Theory combined with the formalism of the Non-Equilibrium Green's Function. Through the F-N and M-L curves it will be possible to understand the dynamics of the transport mechanism that control the electronic conduction in the presence of the central atom and without it. © 2001 Elsevier Science. All rights reserved.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2020.412705