The organic functional group effect on the electronic structure of graphene nano-ribbon: A first-principles study

Abstract

We report a first-principles study of the electronic structure of functionalized graphene nano-ribbon (aGNRs-f) by organic functional group (CH2C6H5) and find that CH2C6H5 functionalized group does not produce any electronic states in the gap and the band gap is direct. By changing both the density of the organic functional group and the width of the aGNRs-f, a band gap tuning exhibits a fine three family behavior through the side effect. Meanwhile, the carriers at conduction band minimum and valence band maximum are located in both CH2C6H5 and aGNR regions when the density of the CH2C6H5 is big; while they distribute dominantly in aGNR conversely. The band gap modulation effects make the aGNRs-f good candidates with high quantum efficiency and much more wavelength choices range from 750 to 93924 nm both for lasers, light emitting diodes and photo detectors due to the direct band gap and small carrier effective masses.

20 pages, 5 figures

References in corpus (13)

• Electric Field Effect in Atomically Thin Carbon Films
• Energy Gaps in Graphene Nanoribbons
• Control of graphene's properties by reversible hydrogenation
• Chiral tunneling and the Klein paradox in graphene
• Unconventional quantum Hall effect and Berry's phase of 2pi in bilayer graphene
• Quantum-limited shot noise in graphene
• Transport measurements across a tunable potential barrier in graphene
• Edge-functionalized and substitutional doped graphene nanoribbons: electronic and spin properties
• Anomalous Doping Effects on Charge Transport in Graphene Nanoribbons
• Diamond for biosensor applications
• Chemically active substitutional nitrogen impurity in carbon nanotubes
• Effective contact model for transport through weakly-doped graphene
• Exact results for intrinsic electronic transport in graphene