Abstract
In this work, pure and supersalt-doped graphene is evaluated by the density functional theory (DFT) to explore its optical and electronic properties. The doping of supersalt Al(BH
)
on graphene reduces the highest occupied molecular orbital and lower unoccupied molecular orbital (HOMO-LUMO) bandgap of graphene@Al(BH
)
and graphene@2Al(BH
)
to 3.57 and 3.55 eV from 3.61 eV. The improvement in the optoelectronic properties of the supersalt Al(BH
)
-doped graphene is determined by the upshift of UV absorption peak and dipole moment. Polarizability (α) values of graphene@Al(BH
)
, and graphene@2Al(BH
)
increase to 14% and 26% in the comparison of pure graphene. The first hyperpolarizability (β
) is increased from 0.44 (graphene) to 1295.4 au in graphene@2Al(BH
)
. Our findings suggest that Al(BH
)
-doped graphene could be an effective method for making graphene an efficient nonlinear optical material.