Single-atom vacancy induced changes in electronic and magnetic properties of graphyne

Abstract

Density functional theory calculations were carried out to investigate how single-atom vacancies affect the electronic and magnetic properties of three types of graphyne model systems. Our simulations demonstrate that a single-atom vacancy can lead to an in-plane structural rearrangement, which plays an important role in tuning the electronic structures. A dispersionless spin-polarized band was observed around the fermi level, inducing strong magnetism in the three graphyne models. The single-atom vacancy can induce a 1.1–1.3 μB magnetic moment into αGy and βGy, while this value increases significantly to about 1.8μB for γGy. This single-atom vacancy technique is a promising method of manipulating the electronic and magnetic properties of graphyne.