Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane

Significant efforts are continuously exerted by the scientific community to explore new strategies design materials with high nonlinear optical responses. An effective approach is alkalides based on Janus molecules. Herein, we present a remarkably boost NLO response of stacking Alkalides stacked molecule, M-n-M' (where n = 2 & 3 while M and M′ Li/Na/K) studied for structural, energetic, electrical, properties. The thermodynamic stability designed complexes confirmed energetic stabilities, which range between -14.07 -28.77 kcal/mol. alkalide character alkali metals-doped NBO charge transfer HOMO(s) densities. HOMO densities located doped metal atoms, indicating their character. absorptions in UV–Vis near IR region confirm deep ultraviolet transparency complexes. maximum first static dynamic hyperpolarizabilities 5.13×107 6.6×106 au (at 1339 nm) response, especially K-2-M′ molecules 1–2 orders magnitude higher than monomer. values dc-Kerr electric field-induced e.g., max ∼107 108 au, respectively have been obtained. These findings suggest that our envision insight into rational stable performance materials.