Structural and Electronic Properties of Graphene Oxide for Different Degree of Oxidation

Abstract

In the last year, the investigation of two-dimensional materials as graphene oxide is a fundamental goal to produce innovative devices with wide range of applications in many areas. In the present work, we report a systematic study of structural and electronic properties of graphene oxide for different oxidations levels (25%, 50%, 75%, 100%) using density functional calculations for electronic ground state and a statistical approach on carbon-carbon bond length obtained after the geometric optimization of graphene covered with epoxide and hydroxyl functional groups. The theoretical models proposed and studied here are accord with the well-known experimental data. Our statistical results of the carbon-carbon bond length shown that hydroxyl groups disturbs the structure of graphene more than epoxide groups, however, both hydroxyl and epoxide groups are responsible of the change of hybridization sp2 to sp3, while the degree of oxidation increase. In addition, our electronic structure calculations confirm that with low degree of oxidation, the graphene oxide is semiconductor, and with full degree of oxidation graphene oxide is an insulating material. The minimum of total energy is found when the graphene oxide has full coverage. This work can contribute to understand the plasticity and ductility properties of graphene oxide recently reported.