Electronic properties of edge-functionalized zigzag graphene nanoribbons on SiO2 substrate

TL;DR

This study uses first-principles calculations to explore how edge functionalization and substrate interactions influence the electronic properties of zigzag graphene nanoribbons, revealing tunable metallic and semiconducting behaviors.

Contribution

It demonstrates how edge functional groups and substrate interactions can modify the electronic properties of ZGNRs, providing insights for nanoelectronic applications.

Findings

Edge functionalization affects electronic properties of ZGNRs.

Substrate interactions can induce metallic or semiconducting behavior.

Band gaps are opened due to edge state modifications.

Abstract

Based on first-principles calculations, electronic properties of edge-functionalized zigzag graphene nanoribbons (ZGNRs) on SiO2 substrate are presented. Metallic or semiconducting properties of ZGNRs are revealed due to various interactions between edge-hydrogenated ZGNRs and different SiO2 (0001) surfaces. Bivalent functional groups decorating ZGNRs serve as the bridge between active edges of ZGNRs and SiO2. These functional groups stabilize ZGNRs on substrate, as well as modify the edge states of ZGNRs and further affect their electronic properties. Band gaps are opened owing to edge states destruction and distorted lattice in ZGNRs.