Negative differential resistance in molecular junctions: The effect of the electrodes electronic structure

TL;DR

This paper investigates how the electronic structure of electrodes, specifically metal nanoclusters, influences negative differential resistance in molecular junctions, using ab initio calculations to reveal the origin of NDR peaks.

Contribution

It demonstrates that narrow features in the density of states of metal nanoclusters can cause NDR peaks in molecular junctions, providing a detailed ab initio analysis.

Findings

NDR peaks can arise from narrow features in the density of states

Electrode electronic structure significantly affects electron transport

Ab initio calculations reveal the origin of NDR in such systems

Abstract

We have carried out calculations of electron transport through a metal-molecule-metal junction with metal nanoclusters taking the part of electrodes. We show that negative differential resistance peaks could appear in the current-voltage curves. The peaks arise due to narrow features in the electron density of states of the metal clusters. The proposed analysis is based on the ab initio computations of the relevant wave functions and energies within the framework of the density functional theory using NRLMOL software package.