Transport properties of armchair graphene nanoribbon junctions between graphene electrodes

TL;DR

This study investigates how the size, geometry, and bias voltage affect electron transport in armchair graphene nanoribbon junctions between graphene electrodes using first-principles calculations.

Contribution

It provides a detailed analysis of transport regimes and the influence of nanoribbon dimensions and geometry on conductance, highlighting the stability of certain configurations.

Findings

Transport occurs via tunneling at low bias, with conductance depending on ribbon length.

Resonant transport through HOMO and LUMO dominates at higher bias, influenced by geometry.

Tilted phenyl ring configuration reduces conductance due to orbital misalignment.

Abstract

The transmission properties of armchair graphene nanoribbon junctions between graphene electrodes are investigated by means of first-principles quantum transport calculations. First the dependence of the transmission function on the size of the nanoribbon has been studied. Two regimes are highlighted: for small applied bias transport takes place via tunneling and the length of the ribbon is the key parameter that determines the junction conductance; at higher applied bias resonant transport through HOMO and LUMO starts to play a more determinant role, and the transport properties depend on the details of the geometry (width and length) of the carbon nanoribbon. In the case of the thinnest ribbon it has been verified that a tilted geometry of the central phenyl ring is the most stable configuration. As a consequence of this rotation the conductance decreases due to the misalignment of the $pi$ orbitals between the phenyl ring and the remaining part of the junction. All the computed transmission functions have shown a negligible dependence on different saturations and reconstructions of the edges of the graphene leads, suggesting a general validity of the reported results.