First-Principles Analysis of Molecular Conduction Using Quantum Chemistry Software
Abstract
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.
Cite
@article{arxiv.cond-mat/0206551,
title = {First-Principles Analysis of Molecular Conduction Using Quantum Chemistry Software},
author = {Prashant Damle and Avik W. Ghosh and Supriyo Datta},
journal= {arXiv preprint arXiv:cond-mat/0206551},
year = {2016}
}
Comments
Accepted for publication in J. Chem. Phys. (Special issue on molecular electronics, Ed. Mark Ratner)