Unveiling the role of superalkali dopants in augmented nonlinear optical response of C13H10F12 Janus molecule – A DFT study

Abstract

Design of new strategies to deliver materials with enhanced nonlinear optical (NLO) response is an active area of research. In this regard, we designed a comparatively less explored class of NLO materials which is superalkalide-based Janus molecules. We have designed (M₃O-1-M′₃O; M & M' = Li, Na, K) complexes involving superalkali as a source of excess electrons for superalkali through extended Janus molecule C₁₃H₁₀F₁₂. The complexes show high NLO response with the hyperpolarizability values of up to 1.46 × 10⁵ a. u. The designed complexes show electronic stability which is supported by global reactivity descriptors (GRD) and electronic properties like frontier molecular orbital (FMO) analyses. Moreover, the thermodynamic stability of the designed complexes upon doping of superalkali on C₁₃H₁₀F₁₂ is corroborated via interaction energy analysis (−3.01 to −6.31 eV). Similarly, UV–Vis analysis showed that studied complexes are transparent in deep UV regions. Frequency dependent hyperpolarizability results at high wavelength (ω = 1339 and 1906 nm) laser beams show remarkable enhancement in NLO response. Therefore, such materials can be customized and tunned for different applications in optical and electronic devices. Moreover, proposing such materials will open up further possibilities in crafting NLO complexes.