Graphane Nanoribbons: A Theoretical Study

TL;DR

This theoretical study explores the electronic, magnetic, and functionalization properties of graphane nanoribbons, revealing their potential as nonmagnetic semiconductors and their capacity for chemical modification and spin polarization.

Contribution

It provides a detailed theoretical analysis of the electronic and magnetic behaviors of graphane nanoribbons, including effects of edge passivation, defects, and adatom functionalization.

Findings

H-passivated zigzag and armchair nanoribbons are nonmagnetic semiconductors.

Bare zigzag ribbons exhibit antiferromagnetic ordering at edges.

Functionalization with certain adatoms can induce spin polarization.

Abstract

In this study, we investigate the electronic and magnetic properties of graphane nanoribbons. We find that zigzag and armchair graphane nanoribbons with H-passivated edges are nonmagnetic semiconductors. While bare armchair ribbons are also nonmagnetic, adjacent dangling bonds of bare zigzag ribbons have antiferromagnetic ordering at the same edge. Band gaps of the H-passivated zigzag and armchair nanoribbons exponentially depend on their width. Detailed analysis of adsorption of C, O, Si, Pt, Ti, V and Fe atoms on the graphane ribbon surface reveal that functionalization of graphane ribbons is possible via these adatoms. It is found that C, O, V and Pt atoms have tendency to replace H atoms of graphane. We showed that significant spin polarizations in graphane can be achieved through creation of domains of H-vacancies and CH-divacancies.