Presentation Title

Electronic Band Structure Analysis of Reduced Graphene Oxide Edge Defects

Faculty Mentor

Michael Groves

Start Date

23-11-2019 8:00 AM

End Date

23-11-2019 8:45 AM

Location

229

Session

poster 1

Type of Presentation

Poster

Subject Area

physical_mathematical_sciences

Abstract

Graphene, an aromatic two-dimensional sheet of benzene rings, contains industry-relevant properties including mechanical strength and electrical and thermal conductivity. Reduced graphene oxide (rGO) exhibits nearly the same electrochemical and thermal properties of pristine graphene, potentially offering the same benefits and properties, but in a much more cost-effective way. When graphene oxide is reduced, the process can cause edge defects, potentially altering the electronic structure and energetic properties. Both armchair and zigzag edge defects were examined via density functional theory calculations. Calculations were determined via simulation software GPAW, a density-functional theory Python code based on the projector-augmented wave method, supported by the Atomic Simulation Environment. Band structures for various widths of rGO nanoribbon were calculated to determine necessary thickness for rGO simulation. This was achieved by comparing band structure measurements of different widths with that of graphene. Edge defects were then relaxed to energetic equilibrium. We will show the effects the morphology of relaxed rGO nanoribbon edge defects have on their calculated band structures. This will be followed up with links to changes in band structure as the position or number of defects changes.

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Nov 23rd, 8:00 AM Nov 23rd, 8:45 AM

Electronic Band Structure Analysis of Reduced Graphene Oxide Edge Defects

229

Graphene, an aromatic two-dimensional sheet of benzene rings, contains industry-relevant properties including mechanical strength and electrical and thermal conductivity. Reduced graphene oxide (rGO) exhibits nearly the same electrochemical and thermal properties of pristine graphene, potentially offering the same benefits and properties, but in a much more cost-effective way. When graphene oxide is reduced, the process can cause edge defects, potentially altering the electronic structure and energetic properties. Both armchair and zigzag edge defects were examined via density functional theory calculations. Calculations were determined via simulation software GPAW, a density-functional theory Python code based on the projector-augmented wave method, supported by the Atomic Simulation Environment. Band structures for various widths of rGO nanoribbon were calculated to determine necessary thickness for rGO simulation. This was achieved by comparing band structure measurements of different widths with that of graphene. Edge defects were then relaxed to energetic equilibrium. We will show the effects the morphology of relaxed rGO nanoribbon edge defects have on their calculated band structures. This will be followed up with links to changes in band structure as the position or number of defects changes.