Modeling transport through single-molecule junctions

Details Modeling transport through single-molecule junctions Modeling transport through single-molecule junctions

2005-07-14

arxiv.org/abs/cond-mat/0507328v2

Cent. Eur. J. Phys. 3(4), pp. 555-563 (2005)

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

8 pages, 3 figures

Scientific paper

10.2478/BF02475612

Non-equilibrium Green's functions (NEGF) formalism combined with extended Huckel (EHT) and charging model are used to study electrical conduction through single-molecule junctions. Analyzed molecular complex is composed of asymmetric 1,4-Bis((2'-para-mercaptophenyl)-ethinyl)-2-acetyl-amino-5-nitro-benzene molecule symmetrically coupled to two gold electrodes [Reichert et al., Phys. Rev. Lett. Vol.88 (2002), pp. 176804]. Owing to this model, the accurate values of the current flowing through such junction can be obtained by utilizing basic fundamentals and coherently deriving model parameters. Furthermore, the influence of the charging effect on the transport characteristics is emphasized. In particular, charging-induced reduction of conductance gap, charging-induced rectification effect and charging-generated negative value of the second derivative of the current with respect to voltage are observed and examined for molecular complex.

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