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

Abstract

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 complexes on geometries, maximum absorption (λmax), vertical ionisation energies (EVI), Binding Energies (Eb), Frontier Molecular Orbital (FMO), Hyperpolarizabilities, Dipole Moments (μ), Density of States (DOS), Electrostatic Potential (ESP), Electron Density Difference Map (EDDM), and Global Reactivity Descriptors have been examined. The type of contacts as well as the vibrational frequencies of PDI-Imidazole and OLi3@PDI-Imidazole were investigated using non-covalent interactions (NCl), iso-surface, Raman spectroscopy, and infrared (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 (α0)(547.08 au) and first hyperpolarizability (β0)(201.133au), OLi3@PDI-Imidazole surface displayed significant enhancements in linear polarizability (α0 =06.472 au) and first hyperpolarizability (β0=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.