Electron transport properties of sub-3-nm diameter copper nanowires

TL;DR

This study uses density functional theory to analyze electron transport in copper nanowires of sub-3-nm diameter, revealing how crystal orientation and surface oxidation influence electron transmission and providing a simple model for diameter dependence.

Contribution

It introduces a detailed computational analysis of electron transport in ultra-thin copper nanowires, highlighting the effects of surface oxidation and orientation, and proposes a model for diameter-related transmission behavior.

Findings

Electron transmission is metallic regardless of nanowire size or surface condition.

Orientation along [110] yields highest electron transmission.

Surface oxidation significantly reduces electron transmission.

Abstract

Density functional theory and density functional tight-binding are applied to model electron transport in copper nanowires of approximately 1 nm and 3 nm diameters with varying crystal orientation and surface termination. The copper nanowires studied are found to be metallic irrespective of diameter, crystal orientation and/or surface termination. Electron transmission is highly dependent on crystal orientation and surface termination. Nanowires oriented along the [110] crystallographic axis consistently exhibit the highest electron transmission while surface oxidized nanowires show significantly reduced electron transmission compared to unterminated nanowires. Transmission per unit area is calculated in each case, for a given crystal orientation we find that this value decreases with diameter for unterminated nanowires but is largely unaffected by diameter in surface oxidized nanowires for the size regime considered. Transmission pathway plots show that transmission is larger at the surface of unterminated nanowires than inside the nanowire and that transmission at the nanowire surface is significantly reduced by surface oxidation. Finally, we present a simple model which explains the transport per unit area dependence on diameter based on transmission pathways results.