Novel Structural Motifs in Oxidized Graphene

TL;DR

This paper uses computational methods to discover new stable structures of oxidized graphene, revealing two novel phases with distinct electronic properties and predicting phase separation in partially oxidized samples.

Contribution

It introduces two new low-energy semiconducting phases of fully oxidized graphene and predicts phase separation in partially oxidized graphene.

Findings

Discovery of two new low-energy phases of C1O graphene

Identification of distinct epoxy group arrangements affecting electronic properties

Prediction of phase separation in partially oxidized graphene

Abstract

The structural and electronic properties of oxidized graphene are investigated on the basis of the genetic algorithm and density functional theory calculations. We find two new low energy semiconducting phases of the fully oxidized graphene (C1O). In one phase, there is parallel epoxy pair chains running along the zigzag direction. In contrast, the ground state phase with a slightly lower energy and a much larger band gap contains epoxy groups in three different ways: normal epoxy, unzipped epoxy, and epoxy pair. For partially oxidized graphene, a phase separation between bare graphene and fully oxidized graphene is predicted.