Doping superalkalis on chlorine substituted coronene: Interactive design computation of new NLO materials for optoelectronics

[Display omitted] •The superalkali doped C24Cl6H6 complexes as NLO materials have been proposed.•Doping strategy resulted in a significantly large optical response.•For the first time, coronene complexes are utilized as NLO materials. The significant applications of nonlinear optical (NLO) materials in modern technology have stimulated considerable interest in their fabrication. Ongoing efforts are being made to develop materials that exhibit a substantial nonlinear optical response. To this end, the current study explores theoretically designed complexes (I-XIII) of chlorine-substituted coronene doped with superalkalis (Li3S, Li3O, and Li3N) using density functional theory (DFT). The HOMO-LUMO energy gap (Eg) is significantly narrowed by superalkali doping. Energy gap of designed complexes of C24Cl6H6 is reduced up to 0.72 eV. Furthermore, this strategy led to a significant increase in the hyperpolarizability values, with the maximum first hyperpolarizability (βo) value found to be 8.4 × 104 au. The TDOS and PDOS spectral analyses are used to explore the contribution of different segments in frontier molecular orbitals. NCI analysis is performed to better understand the interaction between superalkali and C24Cl6H6 substrate molecule. TD-DFT calculations are also carried out for UV–Vis analysis and crucial transition states of newly designed structures. All the obtained computational results revealed that superalkali doped C24Cl6H6 complexes are thermodynamically stable NLO materials with enhanced NLO responses. Hence, these materials are recommended for the construction of advanced NLO applications.