Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2002-06-27
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
Accepted for publication in J. Chem. Phys. (Special issue on molecular electronics, Ed. Mark Ratner)
Scientific paper
10.1016/S0301-0104(02)00496-2
We present a rigorous and computationally efficient method to do a parameter-free analysis of molecular wires connected to contacts. The self-consistent field approach is coupled with Non-equilibrium Green's Function (NEGF) formalism to describe electronic transport under an applied bias. Standard quantum chemistry software is used to calculate the self-consistent field using density functional theory (DFT). Such close coupling to standard quantum chemistry software not only makes the procedure simple to implement but also makes the relation between the I-V characteristics and the chemistry of the molecule more obvious. We use our method to interpolate between two extreme examples of transport through a molecular wire connected to gold (111) contacts: band conduction in a metallic (gold) nanowire, and resonant conduction through broadened, quasidiscrete levels of a phenyl dithiol molecule. We obtain several quantities of interest like I-V characteristic, electron density and voltage drop along the molecule.
Damle Prashant
Datta Supriyo
Ghosh Avik W.
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