The influence of Coulomb interactions on electrical conduction through short molecular wires

TL;DR

This paper investigates how Coulomb interactions, both short-range and long-range, affect electrical conduction in short molecular wires using NEGF formalism and extended Hubbard models.

Contribution

It introduces a detailed analysis of Coulomb interactions' effects on molecular wire conduction within a NEGF framework, employing the extended Hubbard model and restricted Hartree-Fock approximation.

Findings

Coulomb interactions significantly influence conduction properties.

Short-range and long-range interactions have distinct impacts.

The model provides insights into electron transport mechanisms.

Abstract

Electrical conduction through a two-terminal molecular device is studied using non-equilibrium Green's functions (NEGF) formalism. Such junction is made of a short linear wire which is connected to the metallic electrodes. Molecule itself is described with the help of Huckel (tight-binding) model with the electron interactions treated within extended Hubbard model (EHM), while the coupling to the electrodes is described with the help of a broad-band theory. Coulomb interactions within molecular wire are treated by means of the restricted Hartree-Fock (RHF) approximation. In particular, the influence of short-range and long-range Coulomb interactions on electrical transport characteristics is discussed in detail.