Electronic and magnetic properties of graphane nanoribbons

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 nanoribbons are also nonmagnetic, adjacent dangling bonds of bare zigzag nanoribbons 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, Ti, V, Fe, Ge, and Pt atoms on the graphane ribbon surface reveal that functionalization of graphane nanoribbons 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.