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

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 (E_g) 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 (β_o) 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.