Revisiting the Impact of Single-Vacancy Defects on Electronic Properties of Graphene

Abstract: While defects are generally considered to be unavoidable in experiments, engineering them is also a way of manipulating the physical properties of materials. In this study, the role of periodically arranged single vacancy defects in graphene is studied using the tight-binding method. Our numerical results show that single vacancy (SV) defects can exhibit predictable electronic behavior when they reside on the same sublattices (SS), following the armchair graphene nanoribbons (AGNRs) electronic band structure depending on the spacing between SVs. AGNRs are known to their tunable electronic band gap. However, when they are located on different sublattices (DS), the interaction between the defect-induced states becomes strong and can introduce anisotropy into the electronic band structure, demonstrating that the relative position of the SVs can also act as an additional degree of freedom for tuning the electronic properties. Interestingly, the behavior is independent of the density of SVs; for a system fully defected with SVs, the electronic properties depend heavily on the sublattices involved. The results provide a novel insight into sublattice-based defect engineering.