Critical Roles of Metal-Molecule Contacts in Electron Transport Through Molecular-wire Junctions

Details Critical Roles of Metal-Molecule Contacts in Electron Transport Through Molecular-wire Junctions Critical Roles of Metal-Molecule Contacts in Electron Transport Through Molecular-wire Junctions

2006-03-20

arxiv.org/abs/cond-mat/0603518v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

16 pages, 21 figures, 3 tables

Scientific paper

10.1103/PhysRevB.74.045401

We study the variation of electron transmission through Au-S-benzene-S-Au junctions and related systems as a function of the structure of the Au:S contacts. For junctions with semi-infinite flat Au(111) electrodes, the highly coordinated in-hollow and bridge positions are connected with broad transmission peaks around the Fermi level, due to a broad range of transmission angles from transverse motion, resulting in high conductivity and weak dependence on geometrical variations. In contrast, for (unstable) S-adsorption on top of an Au atom, or in the hollow of a 3-Au-atom island, the transmission peaks narrow up due to suppression of large transmission angles. Such more one-dimensional situations may describe more common types of contacts and junctions, resulting in large variations in conductivity and sensitivity to bonding sites, tilting and gating. In particular, if S is adsorbed in an Au vacancy, sharp spectral features appear near the Fermi level due to essential changes of the level structure and hybridization in the contacts, admitting order-of-magnitude variations of the conductivity. Possibly such a system, can it be fabricated, will show extremely strong non-linear effects and might work as uni- or bi-directional voltage-controlled 2-terminal switches and non-linear mixing elements. Finally, density-functional-theory (DFT) based transport calculations seem relevant, being capable of describing a wide range of transmission peak structures and conductivities. Prediction and interpretation of experimental results probably require more precise modeling of realistic experimental situations.

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