Effect of edge defects on band structure of zigzag graphene nanoribbons

TL;DR

This study investigates how edge defects, specifically sp3 hybridized carbon atoms, influence the electronic band structure and band gap of zigzag graphene nanoribbons, providing insights for their electronic application potential.

Contribution

It introduces a theoretical analysis of how varying concentrations and arrangements of edge defects affect the band gap in ZGNRs, a novel insight for nanoribbon engineering.

Findings

Band gap depends strongly on defect concentration and arrangement.

Edge defects can significantly modify electronic properties.

Findings aid in designing nanoribbons for electronic devices.

Abstract

In this article, we report band structure studies of zigzag graphene nanoribbons (ZGNRs) on introducing defects (sp_3 hybridized carbon atoms) in different concentrations at edges by varying the ratio of sp_3 to sp_2 hybridized carbon atoms. On the basis of theoretical analyses, band gap values of ZGNRs are found to be strongly dependent on relative arrangement of sp3 to sp2 hybridized carbon atoms at the edges for a defect concentration; so the findings would greatly help in understanding band gap of nanoribbons for their electronic applications.