Electronic structure and Peierls instability in graphene nanoribbons sculpted in graphane

TL;DR

This paper theoretically investigates ultra-narrow zig-zag graphene nanoribbons in a graphane substrate, revealing their stability and semiconducting behavior due to Peierls instability, which could advance nanoelectronic applications.

Contribution

It predicts the stability and electronic properties of ultra-narrow graphene nanoribbons in graphane, highlighting the role of Peierls instability in their semiconducting nature.

Findings

Nanoribbons are stable down to a single carbon chain.

They exhibit semiconducting behavior due to Peierls instability.

Potential for creating ultra-narrow, chemically controlled graphene nanoribbons.

Abstract

Graphene nanoribbons are semiconductor nanostructures with great potentials in nanoelectronics. Their realization particularly with small lateral dimensions below a few nanometers, however, remains challenging. Here we theoretically analyze zig-zag graphene nanoribbons created in a graphane substrate (a fully saturated two-dimensional hydrocarbon with formula CH) and predict that they are stable down to the limit of a single carbon chain. We exploit density functional theory with B3LYP functional that accurately treats exchange and correlation effects and demonstrate that at small widths below a few chains these zig-zag nanoribbons are semiconducting due to the Peierls instability similar to the case of polyacetylene. Graphene nanoribbons in graphane might represent a viable strategy for the realization of ultra-narrow semiconducting graphene nanoribbons with regular edges and controlled chemical termination and open the way for the exploration of the competition between Peierls distortion and spin effects in artificial one-dimensional carbon structures.