Tuning electronic structure of graphene via tailoring structure: theoretical study

TL;DR

This theoretical study explores how different defect patterns in graphene can significantly alter its electronic properties, including localized states, band gaps, and transport channels, using first principles calculations.

Contribution

It introduces a comprehensive analysis of defect pattern effects on graphene's electronic structure, revealing new ways to tailor its properties for potential applications.

Findings

Triangle defects induce localized states near the Fermi level.

Hexagonal defects open up band gaps in graphene.

Nanoribbon networks exhibit semiconducting behavior with width-dependent band gaps.

Abstract

Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly. Triangle patterns give rise to strongly localized states near the Fermi level, and hexagonal patterns open up band gaps in the systems. In addition, rectangular patterns, which feature networks of graphene nanoribbons with either zigzag or armchair edges, exhibit semiconducting behaviors, where the band gap has an evident dependence on the width of the nanoribbons. For the networks of the graphene nanoribbons, some special channels for electronic transport are predicted.