Naslov
Nonlinear conductance in molecular devices: molecular length dependence

Autori
Crljen, Željko ; Grigoriev, Anton ; Wendin, Goran ; Stokbro, Kurt

Izvornik
Physical review. B, Condensed matter and materials physics (1098-0121) 71 (2005); 165316 ; 1-8

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
ab initio calculation; molecular wires; electronic transport

Sažetak
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT) implemented in the TranSIESTA package to obtain a full ab initio self-consistent description of the transport current through the molecular nanostructure with different electrochemical bias potentials. The calculated current-voltage characteristics (IVC) of the systems for the same contact geometry have shown a systematic decrease of the conductivity with the increased length of the molecules. We analyze the results in terms of transmission eigenchannels and find that besides the delocalization of molecular orbitals the distance between gold electrodes also determines the transport properties.

Izvorni jezik
Engleski

Znanstvena područja
Fizika

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