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

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