engleski

Nonlinear conductance in molecular devices: critical role of molecular length

The knowledge of the electronic structure and electron transport properties of metal-molecule-metal systems are of crucial importance in the fast growing field of molecular electronics. The understanding of the metal-molecule interface and bonding mechanism at adsorption sites is a prerequisite for designinig new devices. Besides, the length of the molecule in contact with electrodes is of a decisive role for the conductivity. In this work the full ab initio selfconsistent description of the transport is zsed to obtain the electronic structure and transport of the oligophenylene-vinylene molecules in contact with metal electrodes. A systematic non-exponential decrease of the conductivity with increased length of the molecule is shown, contrary to the results of the known semi-empirical approaches. The bias dependence of the conductivity is also presented for different adsorption sites.

Nonequilibrium electron transport; Density functional calculations; Organic molecules.

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