Abstract:
Novel organic materials have spark the attention of many scientists to design the high
performance NLO materials. In the current study, the effect of alkali and alkaline earth
metals doped cubanes have been studied by using density functional theory. The strong
influence of doped metal atoms on structural, electronic and nonlinear optical
prosperities have been investigated. The results have revealed thermodynamic stability
of the doped complexes. The HOMO-LUMO energy gap is reduced upto 4.43 eV.
Density of state analysis confirmed the formation of new highest occupied molecular
orbital that contributes in the reduction of energy gap. The NBO analysis is performed
to evaluate the charge transfer between metal atoms and the cubane ring. The NCI and
QTAIM studies also validated the nature of the intramolecular interaction. Doping of
metal atoms significantly boosts the hyperpolarizability of the complexes. The first
hyperpolarizability (βₒ) of 3.01×104 au is observed for K@Cubane. Moreover, second
hyperpolarizability (γtot), second harmonic generation (SHG), electro-optic Pockel’s
effect (EOPE), electric field-induced second harmonic generation (EFISHG), electro
optic Kerr effect (EOKE), hyper-Rayleigh scattering coefficient (βHRS) and nonlinear
refractive indices (n2) are also calculated for the designed complexes. The highest dc
Kerr of 2.03 × 1011 au and EFISHG of 2.06 × 1012 au are observed at ω= 0.0856 au
along with large refractive index (1.15 × 10-5 au ). These remarkable findings offer new
perspectives for designing new materials for their future applications in optoelectronics.
