Non-equilibrium transport response from equilibrium transport theory

TL;DR

This paper introduces a simple equilibrium-based scheme to accurately model non-equilibrium transport phenomena in nanoscale electronic devices, capturing complex effects like negative differential resistance and rectification.

Contribution

The authors develop a novel, simplified method that uses equilibrium transport theory to describe non-equilibrium effects in atomic-scale junctions, reducing computational complexity.

Findings

Captures negative differential resistance

Models rectification effects accurately

Applicable to contact atom or electrode-near states

Abstract

We propose a simple scheme that describes accurately essential non-equilibrium effects in nanoscale electronics devices using equilibrium transport theory. The scheme, which is based on the alignment and dealignment of the junction molecular orbitals with the shifted Fermi levels of the electrodes, simplifies drastically the calculation of current-voltage characteristics compared to typical non-equilibrium algorithms. We probe that the scheme captures a number of non-trivial transport phenomena such as the negative differential resistance and rectification effects. It applies to those atomic-scale junctions whose relevant states for transport are spatially placed on the contact atoms or near the electrodes.