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Title: Theory of charge transport in molecular junctions: From Coulomb blockade to coherent tunneling

Abstract

We study charge transport through molecular junctions in the presence of electron-electron interaction using the nonequilibrium Green's function techniques and the renormalized perturbation theory. In the perturbation treatment, the zeroth-order Hamiltonian of the molecular junction is composed of independent single-impurity Anderson's models, which act as the channels where charges come through or occupy, and the interactions between different channels are treated as the perturbation. Using this scheme, the effects of molecule-lead, electron-electron, and hopping interactions are included nonperturbatively, and the charge transport processes can thus be studied in the intermediate parameter range from the Coulomb blockade to the coherent tunneling regimes. The concept of quasi-particles is introduced to describe the kinetic process of charge transport, and then the electric current can be studied and calculated. As a test study, the Hubbard model is used as the molecular Hamiltonian to simulate dimeric and trimeric molecular junctions. Various nonlinear current-voltage characteristics, including Coulomb blockade, negative differential resistance, rectification, and current hysteresis, are shown in the calculations, and the mechanisms are elucidated.

Authors:
;  [1]
  1. Department of Chemistry and Center for Emerging Material and Advanced Devices and Center for Quantum Science and Engineering, National Taiwan University, Taipei 10617, Taiwan (China)
Publication Date:
OSTI Identifier:
22420015
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 6; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHARGE TRANSPORT; ELECTRIC CURRENTS; ELECTRIC POTENTIAL; ELECTRON-ELECTRON COLLISIONS; ELECTRON-ELECTRON COUPLING; ELECTRON-ELECTRON INTERACTIONS; ELECTRONS; GREEN FUNCTION; HAMILTONIANS; HUBBARD MODEL; IMPURITIES; MOLECULES; PERTURBATION THEORY; QUASI PARTICLES; TUNNEL EFFECT

Citation Formats

Chang, Yao-Wen, and Jin, Bih-Yaw. Theory of charge transport in molecular junctions: From Coulomb blockade to coherent tunneling. United States: N. p., 2014. Web. doi:10.1063/1.4892058.
Chang, Yao-Wen, & Jin, Bih-Yaw. Theory of charge transport in molecular junctions: From Coulomb blockade to coherent tunneling. United States. https://doi.org/10.1063/1.4892058
Chang, Yao-Wen, and Jin, Bih-Yaw. 2014. "Theory of charge transport in molecular junctions: From Coulomb blockade to coherent tunneling". United States. https://doi.org/10.1063/1.4892058.
@article{osti_22420015,
title = {Theory of charge transport in molecular junctions: From Coulomb blockade to coherent tunneling},
author = {Chang, Yao-Wen and Jin, Bih-Yaw},
abstractNote = {We study charge transport through molecular junctions in the presence of electron-electron interaction using the nonequilibrium Green's function techniques and the renormalized perturbation theory. In the perturbation treatment, the zeroth-order Hamiltonian of the molecular junction is composed of independent single-impurity Anderson's models, which act as the channels where charges come through or occupy, and the interactions between different channels are treated as the perturbation. Using this scheme, the effects of molecule-lead, electron-electron, and hopping interactions are included nonperturbatively, and the charge transport processes can thus be studied in the intermediate parameter range from the Coulomb blockade to the coherent tunneling regimes. The concept of quasi-particles is introduced to describe the kinetic process of charge transport, and then the electric current can be studied and calculated. As a test study, the Hubbard model is used as the molecular Hamiltonian to simulate dimeric and trimeric molecular junctions. Various nonlinear current-voltage characteristics, including Coulomb blockade, negative differential resistance, rectification, and current hysteresis, are shown in the calculations, and the mechanisms are elucidated.},
doi = {10.1063/1.4892058},
url = {https://www.osti.gov/biblio/22420015}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 6,
volume = 141,
place = {United States},
year = {Thu Aug 14 00:00:00 EDT 2014},
month = {Thu Aug 14 00:00:00 EDT 2014}
}