Structural and Electronic Properties of Oxidized Graphene

TL;DR

This study uses first-principles calculations to explore how oxidation modifies graphene's structure and electronic properties, revealing ways to tune its band gap through functional group arrangements.

Contribution

It identifies favorable atomic configurations and demonstrates how oxidation level and functional group ratios can control graphene's band gap.

Findings

Oxidation introduces a tunable band gap in graphene.

Specific arrangements of epoxide and hydroxyl groups are energetically favorable.

Band gaps of a few eV can be achieved by varying oxidation levels.

Abstract

We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified, which contain epoxide and hydroxyl groups in close proximity with each other. Different arrangements of these units yield an LDA band gap over a range of a few eV. These results suggest the possibility of creating and tuning the band gap in graphene by varying the oxidation level and the relative amount of epoxide and hydroxyl functional groups on the surface.