Please use this identifier to cite or link to this item: https://doi.org/10.1063/1.4833677
Title: Communication: Electronic and transport properties of molecular junctions under a finite bias: A dual mean field approach
Authors: Liu, S.
Feng, Y.P. 
Zhang, C. 
Issue Date: 21-Nov-2013
Citation: Liu, S., Feng, Y.P., Zhang, C. (2013-11-21). Communication: Electronic and transport properties of molecular junctions under a finite bias: A dual mean field approach. Journal of Chemical Physics 139 (19) : -. ScholarBank@NUS Repository. https://doi.org/10.1063/1.4833677
Abstract: We show that when a molecular junction is under an external bias, its properties cannot be uniquely determined by the total electron density in the same manner as the density functional theory for ground state properties. In order to correctly incorporate bias-induced nonequilibrium effects, we present a dual mean field (DMF) approach. The key idea is that the total electron density together with the density of current-carrying electrons are sufficient to determine the properties of the system. Two mean fields, one for current-carrying electrons and the other one for equilibrium electrons can then be derived. Calculations for a graphene nanoribbon junction show that compared with the commonly used ab initio transport theory, the DMF approach could significantly reduce the electric current at low biases due to the non-equilibrium corrections to the mean field potential in the scattering region. © 2013 AIP Publishing LLC.
Source Title: Journal of Chemical Physics
URI: http://scholarbank.nus.edu.sg/handle/10635/96024
ISSN: 00219606
DOI: 10.1063/1.4833677
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