Molecular elements on silicon substrates: modeling issues and device prospects

Summary form only given. Molecular electronics has traditionally concentrated on metal substrates, motivated by thiol-gold chemistry and easier self-assembly. Description of transport through nanoscale devices, by self-consistently combining a suitable bandstructure calculation for metal contacts with a non-equilibrium Green´s function (NEGF) formulation of transport is worked out in this paper. This method can be used to reproduce the conductance quantization of gold quantum point contacts. The performance limitation of a generic molecular transistor gated either electrostatically or conformationally has also been outlined.