Enhancement of NLO properties of supersalt (Al(BH 4 ) 3 )-doped graphene: a DFT study.

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 4 ) 3 on graphene reduces the highest occupied molecular orbital and lower unoccupied molecular orbital (HOMO-LUMO) bandgap of graphene@Al(BH 4 ) 3 and graphene@2Al(BH 4 ) 3 to 3.57 and 3.55 eV from 3.61 eV. The improvement in the optoelectronic properties of the supersalt Al(BH 4 ) 3 -doped graphene is determined by the upshift of UV absorption peak and dipole moment. Polarizability (α) values of graphene@Al(BH 4 ) 3 , and graphene@2Al(BH 4 ) 3 increase to 14% and 26% in the comparison of pure graphene. The first hyperpolarizability (β o ) is increased from 0.44 (graphene) to 1295.4 au in graphene@2Al(BH 4 ) 3 . Our findings suggest that Al(BH 4 ) 3 -doped graphene could be an effective method for making graphene an efficient nonlinear optical material.