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Prediction of Second-Order Nonlinear Optical Properties of D–π–A Compounds Containing Novel Fluorene Derivatives: A Promising Route to Giant Hyperpolarizabilities
摘要： Herein, ?rst attempt has been made to utilize ?uorene-based dye-sensitized solar cell (DSSCs) dye JK-201 as potential nonlinear optical (NLO) material and for the theoretical designing of novel NLO chromophores JK-D1–JK-D12. DFT/TDDFT calculations were performed to compute the effect of p-linkers and acceptors-steered modulation on electronic, photophysical and NLO properties of JK-201 and JK-D1–JK-D12. Results illustrate that computed kmax (484.74 nm) and experimentally calculated kmax (481 nm) of JK-201 was found in good agreement. Maximum red shifted absorption spectrum was observed in JK-D12 with 599.38 nm. JK-D1–JK-D12 showed narrow energy gap and broader absorption spectrum as compared to JK-201. NBO analysis con?rmed the formation of charge separation state due to robust range of electrons/charge transfer from donor to acceptor via p-bridge. Giant NLO response was observed in all compounds. Particularly, JK-D12 displayed surprisingly large hai and btot computed 1376.74 (a.u.) and 405,731.84 (a.u.) respectively. Although literature is ?ooded with D–p–A compounds investigated for their DSSCs properties, but research reports on their NLO properties and utilization as NLO materials are completely deserted. Our research will open new horizons to explore DSSCs materials for NLO applications. This theoretical framework also exposed that ?uorene-substituted chromophores are excellent NLO candidates for modern hi-tech applications.
关键词： D–p–A organic chromophores,Acceptor units,Molecular modeling,Density functional theory,NLO response properties,p-Conjugated linkers
更新于2025-09-23 15:22:29
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Electrically controlled white laser emission through liquid crystal/polymer multiphases
摘要： White lasers are becoming increasingly relevant in various fields since they exhibit unprecedented properties in terms of beam brightness and intensity modulation. Here we introduce a white laser based on a polymer matrix encompassing liquid crystals and multiple organic chromophores in a multifunctional phase-separation system. The separation of the hydrophilic matrix and the hydrophobic liquid crystals leads to the formation of a complex optically active layer, featuring lasing emission tuneable from blue to red. White laser emission is found with an optical excitation threshold of approximately 12 mJ/cm2. Importantly, an external electric field can be used to control the device emission intensity. White lasers with low-voltage (≤10 V) controllable emission might pave the way for a new generation of broadband light sources for analytical, computational, and communication applications.
关键词： polymer matrix,electrically controlled,liquid crystal,organic chromophores,white laser
更新于2025-09-23 15:19:57
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Azacalixphyrins as NIR photoacoustic contrast agents
摘要： Near-infrared (NIR) azacalixphyrins bearing aryl substituents strongly impacting the physico-chemical properties of the macrocycles were designed, enabling hyperchromic and bathochromic shifts of the absorption compared to their N-alkylated analogues. This engineering enhances the photoacoustic response under NIR excitation, making azacalixphyrins promising organic contrast agents that reach the 800–1000 nm range.
关键词： contrast agents,organic chromophores,photoacoustic imaging,NIR,azacalixphyrins
更新于2025-09-19 17:15:36