Tuning of the Band Structures
of Zigzag Graphene Nanoribbons
by an Electric Field and Adsorption of Pyridine and BF<sub>3</sub>: A DFT Study
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Abstract
The influence of pyridine adsorption and the applied
electric field
on the band structure and metallicity of zigzag graphene nanoribbons
(ZGNRs) was investigated by using density functional theory (DFT)
calculations. The semiconducting ZGNRs became half-metallic or remained
semiconducting depending on the configuration of N–C covalent
bonds between pyridine and the outermost C atom of the ZGNRs. In addition,
the band gap of the α- and β-spin states of the ZGNRs
could be tuned by noncovalent bonds. This effect was enhanced when
BF<sub>3</sub> was introduced simultaneously at the opposite edge.
The applied external electric field also modulated the band structures
of the ZGNRs, making them half-metallic or semiconducting to some
extent. These features suggest that the well-arranged adsorption of
pyridine and BF<sub>3</sub> could be used to tune the band structures
of nanoscale electronic devices based on graphene