Ab initio calculations of edge-functionalized armchair graphene nanoribbons: Structural, electronic, and vibrational effects

Abstract

We present a theoretical study on narrow armchair graphene nanoribbons (AGNRs) with hydroxyl functionalized edges. Although this kind of passivation strongly affects the structure of the ribbon, a high degree of edge functionalization proves to be particularly stable. An important consequence of the geometric deviations is a severe reduction of the band-gap of the investigated 7-AGNR. This shift follows a linear dependence on the number of added hydroxyl groups per unit cell and thus offers the prospect of a tunable band-gap by edge functionalization. We furthermore cover the behavior of characteristic phonons for the ribbon itself as well as fingerprint modes of the hydroxyl groups. A large down-shift of prominent Raman active modes allows the experimental determination of the degree of edge functionalization.

6 pages, 9 figures

References in corpus (9)

• Electric Field Effect in Atomically Thin Carbon Films
• Energy Band Gap Engineering of Graphene Nanoribbons
• Energy Gaps in Graphene Nanoribbons
• Structure, Stability, Edge States and Aromaticity of Graphene Ribbons
• Edge-functionalized and substitutional doped graphene nanoribbons: electronic and spin properties
• Optical properties of graphene nanoribbons: the role of many-body effects
• Symmetry properties of vibrational modes in graphene nanoribbons
• Repair of magnetism in oxidized graphene nanoribbons
• Excitonic Effects in the Optical Spectra of Graphene Nanoribbons

Cited by in corpus (7)

• Electronics and Optics of Graphene Nanoflakes: Edge Functionalization and Structural Distortions
• Localized electron states near the armchair edge of graphene
• Fracturing graphene by chlorination: a theoretical viewpoint
• The organic functional group effect on the electronic structure of graphene nano-ribbon: A first-principles study
• Interplay between edge states and simple bulk defects in graphene nanoribbons
• Edge-functionalization of armchair graphene nanoribbons with pentagonal-hexagonal edge structures
• Probing divacancy defects in a zigzag graphene nanoribbon through RKKY exchange interaction