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Title: On simulation of local fluxes in molecular junctions

Abstract

We present a pedagogical review of the current density simulation in molecular junction models indicating its advantages and deficiencies in analysis of local junction transport characteristics. In particular, we argue that current density is a universal tool which provides more information than traditionally simulated bond currents, especially when discussing inelastic processes. However, current density simulations are sensitive to the choice of basis and electronic structure method. We note that while discussing the local current conservation in junctions, one has to account for the source term caused by the open character of the system and intra-molecular interactions. Our considerations are illustrated with numerical simulations of a benzenedithiol molecular junction.

Authors:
 [1]; ORCiD logo [2]; ORCiD logo [1]
  1. Univ. of California, San Diego, CA (United States). Dept. of Chemistry and Biochemistry
  2. Univ. of Copenhagen (Denmark). Dept. of Chemistry
Publication Date:
Research Org.:
Univ. of California, San Diego, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1507142
Alternate Identifier(s):
OSTI ID: 1438285
Grant/Contract Number:  
SC0018201
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 148; Journal Issue: 20; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; benzenedithiol molecular junction; local fluxes; non equilibrium Green functions

Citation Formats

Cabra, Gabriel, Jensen, Anders, and Galperin, Michael. On simulation of local fluxes in molecular junctions. United States: N. p., 2018. Web. doi:10.1063/1.5029252.
Cabra, Gabriel, Jensen, Anders, & Galperin, Michael. On simulation of local fluxes in molecular junctions. United States. doi:10.1063/1.5029252.
Cabra, Gabriel, Jensen, Anders, and Galperin, Michael. Mon . "On simulation of local fluxes in molecular junctions". United States. doi:10.1063/1.5029252. https://www.osti.gov/servlets/purl/1507142.
@article{osti_1507142,
title = {On simulation of local fluxes in molecular junctions},
author = {Cabra, Gabriel and Jensen, Anders and Galperin, Michael},
abstractNote = {We present a pedagogical review of the current density simulation in molecular junction models indicating its advantages and deficiencies in analysis of local junction transport characteristics. In particular, we argue that current density is a universal tool which provides more information than traditionally simulated bond currents, especially when discussing inelastic processes. However, current density simulations are sensitive to the choice of basis and electronic structure method. We note that while discussing the local current conservation in junctions, one has to account for the source term caused by the open character of the system and intra-molecular interactions. Our considerations are illustrated with numerical simulations of a benzenedithiol molecular junction.},
doi = {10.1063/1.5029252},
journal = {Journal of Chemical Physics},
number = 20,
volume = 148,
place = {United States},
year = {2018},
month = {5}
}

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Cited by: 4 works
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