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

TL;DR

This study investigates how single vacancy defects arranged periodically in graphene influence its electronic properties, revealing that defect positioning on sublattices can be used to tune electronic behavior independently of defect density.

Contribution

It demonstrates the sublattice-dependent effects of single vacancy defects on graphene's electronic properties, offering new insights for defect engineering.

Findings

SVs on the same sublattice follow AGNR band structure

SVs on different sublattices induce anisotropy in electronic bands

Electronic properties depend on sublattice configuration, not defect density

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.