Non-linear optical properties of hybrid materials of (OLi₃) superalkali doped perylene diimide (PDI) derivative: comprehensively study via silico-technique

PDI-Imidazole and PDI-Imidazole combined with OLi₃ (OLi₃@PDI-Imidazole) were the two types of materials that we examined in this study to see how light behaved in each of the complex. To explore this, we employed the three different method such as rB3LYP/6-31G(d, p) DFT, CAM-B3LYP and WB97XD. The impact of PDI-Imidazole and OLi₃@PDI-Imidazole geometries, maximum absorption ( λ max ), FMO, vertical ionization energies ( E V I ), Binding Energies ( E b ), Hyperpolarizabilities, DOS, Dipole Moments (μ), ESP, EDDM, and Global Reactivity parameters have been examined. The type of contacts as well as the vibrational frequencies of PDI-Imidazole and OLi₃@PDI-Imidazole were investigated using NCl, iso-surface, Raman spectroscopy, and IR research. The electron transport characteristics of the OLi₃@PDI-Imidazole surface was significantly enhanced in comparison to the PDI-Imidazole surface by lowering the bandgap energies from 1.27 eV to 1.03 eV. In contrast to the pure PDI-Imidazole surface, which had lower values for linear polarizability ( α 0 ) (547.08 au) and first hyperpolarizability ( β 0 )(201.133au), OLi₃@PDI-Imidazole surface displayed significant enhancements in linear polarizability ( α 0 = 706.472 au) and first hyperpolarizability ( β 0 = 21314.360 au). It was observed by TD-DFT calculations that all the compounds had appreciable improvements in their interaction energies, HOMO-LUMO and UV-vis absorption and vertical ionization potential. Future development of nonlinear optical (NLO) devices has been discovered to benefit from the addition of OLi₃ to the PDI-Imidazole surface.