Electron transport across a metal-organic interface

TL;DR

This paper uses NEGF-DFT simulations to analyze electron transport at a metal-organic interface, revealing the need to modify traditional Schottky barrier models to match observed data.

Contribution

It introduces an extended Schottky barrier transport model that accurately describes electron transmission across a metal-organic interface based on NEGF-DFT simulations.

Findings

Electrical contact resistance is dominated by Schottky barrier formation.

Conventional models need modification to fit simulation data.

Extended model aligns with recent experimental results.

Abstract

We simulate the electron transport across the Au(111)-pentacene interface using non-equilibrium Green's functions and density-functional theory (NEGF-DFT), and calculate the bias-dependent electron transmission. We find that the electrical contact resistance is dominated by the formation of a Schottky barrier at the interface, and show that the conventional semiconductor transport models across Schottky barriers need to be modified in order to describe the simulation data. We present an extension of the conventional Schottky barrier transport model, which can describe our simulation results and rationalize recent experimental data.