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Enhanced NLO activity of organic 2-methyl-5-nitroaniline crystal: Experimental and computational investigation with and without silver addition
摘要： The nonlinear optical (NLO) material, 2-methyl-5-nitroaniline (M5NA), is synthesized and the crystals are grown by slow evaporation technique. The theoretical vibrational spectral analyses are done for the first time for M5NA using B3LYP computational method with the basis set cc-pVTZ. Natural Bond Orbital (NBO) and Atoms In Molecules (AIM) analyses are carried out for obtaining the charge transfer interactions and the Hirshfeld surface analysis with the fingerprint plot is performed for finding out the intermolecular interaction sites of the molecule. Using the theoretical and experimental IR and Raman spectra, the vibrations of M5NA are estimated. Changes in the linear and nonlinear optical properties with the addition of silver nanoparticles are studied from the UV–vis absorption spectra and the Z-Scan curves. A comparison of the hyperpolarizability values is done with pure and silver-added M5NA.
关键词： NLO,HOMO-LUMO,DFT,Vibrational spectroscopy,Silver nanoparticles
更新于2025-09-23 15:22:29
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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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Synthesis of Pyridazine Derivatives by Suzuki-Miyaura Cross-Coupling Reaction and Evaluation of Their Optical and Electronic Properties through Experimental and Theoretical Studies
摘要： A series of π-conjugated molecules, based on pyridazine and thiophene heterocycles 3a–e, were synthesized using commercially, or readily available, coupling components, through a palladium catalyzed Suzuki-Miyaura cross-coupling reaction. The electron-deficient pyridazine heterocycle was functionalized by a thiophene electron-rich heterocycle at position six, and different (hetero)aromatic moieties (phenyl, thienyl, furanyl) were functionalized with electron acceptor groups at position three. Density Functional Theory (DFT) calculations were carried out to obtain information on the conformation, electronic structure, electron distribution, dipolar moment, and molecular nonlinear response of the synthesized push-pull pyridazine derivatives. Hyper-Rayleigh scattering in 1,4-dioxane solutions, using a fundamental wavelength of 1064 nm, was used to evaluate their second-order nonlinear optical properties. The thienylpyridazine functionalized with the cyano-phenyl moiety exhibited the largest first hyperpolarizability (β = 175 × 10?30 esu, using the T convention) indicating its potential as a second harmonic generation (SHG) chromophore.
关键词： pyridazine,Density Functional Theory (DFT),Nonlinear optics (NLO),Second Harmonic Generators (SHG),Suzuki-Miyaura coupling
更新于2025-09-23 15:21:21
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A Density Functional Theory Study on Nonlinear Optical Properties of Double Cage Excess Electron Compounds: Theoretically Design M[Cu(Ag)@(NH <sub/>3</sub> ) <sub/><i>n</i> </sub> ](M?=?Be, Mg and Ca; <i>n</i> ?=?1-3)
摘要： In this work, we investigated the nonlinear optical (NLO) properties of excess electron electride molecules of M[Cu(Ag)@(NH3)n] (M = Be, Mg and Ca; n = 1–3) using density functional theory (DFT). This electride molecules consist of an alkaline-earth (Be, Mg and Ca) together with transition metal (Cu and Ag) doped in NH3 cluster. The natural population analysis of charge and their highest occupied molecular orbital suggests that the M[Cu(Ag)@(NH3)n] compound has excess electron like alkaline-earth metal form double cage electrides molecules, which exhibit a large static ?rst hyperpolarizability (βe0) and one of which owns a peak value of βe0 216,938 (a.u.) for Be[Ag@(NH3)2] and vibrational harmonic ?rst hyperpolarizability.
关键词： NLO,transition metal,alkaline-earth,DFT,double cage excess electron compounds
更新于2025-09-23 15:21:21
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Quantum chemical investigation of modified coumarin-based organic efficient sensitizers for optoelectronic applications
摘要： One of the most major features in the improvement of dye-sensitized solar cells (DSSCs) is the survey and plan of high-efficiency and low-cost dyes. In this paper, a new series of metal-free coumarin-based (NKX-2311) dye molecules, namely (D1–D4) are investigated for use in DSSC applications. The dye molecules contain three parts, electron-donor (D) connected by the π-conjugated linker as a spacer and electron-acceptor (A)/anchoring group. Molecular structure, electronic absorption spectra and photovoltaic (PV) parameters of the D1–D4 dyes have been performed by using density functional theory (DFT) and time-dependent DFT (TD-DFT) approaches are employed. The effects of chemical modification on the spectra and PV properties of the coumarin-modified organic dyes have been revealed. The performance of three functionals (B3LYP, CAM-B3LYP and ωB97XD) has been evaluated to get an experimental absorption wavelength of NKX-2311. From the functionals, B3LYP method was better matched with the absorption wavelength of NKX-2311. Therefore, D1–D4 dye molecules excited state calculations of the absorption spectra have been investigated by using B3LYP functional with 6-31G(d) basis set. The results show that D1, D3 dyes are smaller energy gap and absorption spectra are systematically red-shifts. The theoretical results have a display that the lowest occupied molecular orbitals (LUMOs) and highest occupied molecular orbitals (HOMOs) of the D1–D4 dyes can be confirming positive response on the electron injection and dye regeneration process. The NLO property of the D1–D4 dyes can be derived as polarizability and first-order hyperpolarizability. The calculated values of D1 and D3 dyes are the best applicants for NLO performance. The conclusion of this study will deliver a useful reference to the future proposal and beneficial to get DSSCs with superior power conversion efficiency (PCE).
关键词： TD-DFT,coumarin-based dyes,DSSCs,NLO properties,DFT,photovoltaic properties
更新于2025-09-23 15:21:01
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Novel report on structural, optical and electrical investigation into brucinium 4-methyl-3-nitrobenzoate 0.5 hydrate single crystal: a promising material for high-power laser, ultrahigh cooling, sensor and detector applications
摘要： A new brucinium 4-methyl-3-nitrobenzoate 0.5 hydrate (B4M3NB0.5H) NLO single crystal was harvested from saturated solution by solvent evaporation method. Crystal system and symmetric type of B4M3NB0.5H compound were analyzed by structure analysis. Linear optical parameters of title compound were discussed in detail by UV–visible analysis. Lifetime values of the molecule were quanti?ed by ?uorescence study, and it con?rms the good crystalline perfection of the grown crystal. The SHG ef?ciency is 5.11 times superior to the KDP material. By utilizing Nd:YAG laser as an input, SLDT measurement of the crystal was done. The grown crystal has good crystalline nature which is analyzed by HRXRD study. Dielectric behavior of B4M3NB0.5H crystal was discussed in detail. With the help of theoretical approach, few of the solid-state parameters were calculated and listed. Piezoelectric charge coef?cient and piezovoltage were calculated to be 4.5 p C/N and 0.0417 p V m/N, respectively. The TGA and DTA spectrum con?rms that the title compound is thermally stable up to 101 °C.
关键词： piezoelectric charge coefficient,brucinium 4-methyl-3-nitrobenzoate,fluorescence study,solvent evaporation method,SHG efficiency,HRXRD study,NLO single crystal,Nd:YAG laser,dielectric behavior,UV–visible analysis,TGA and DTA spectrum
更新于2025-09-23 15:21:01
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Third-order NLO properties and power limiting behavior of (E)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one under CW laser excitation
摘要： A novel chalcone derivative (E)-3-(4-fluorophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one abbreviated as FMC was synthesized using Claisen-Schmidt condensation reaction method. Single crystals were grown using slow evaporation solution growth technique. The UV-Visible spectrum reveals that crystals are transparent in the visible region. The third order NLO properties of grown crystals in DMF (0.01m) have been studied using single beam z-scan technique with continuous wave DPSS laser operating at 532nm wavelength and 200mW power. The calculated values of non linear R.I, non linear absorption coefficient and magnitude of 3rd order susceptibility are of the order -0.1466×10-8 cm2W-1, 4.5×10-5cmW-1 and 1.26×10-8e.s.u respectively. The hyperpolarizability value obtained is of the order 1.044×10-27e.s.u. The crystal shows optical limiting behavior with limiting threshold of 11.2 KJcm-2. The results suggest that this material is considered as a promising candidate for future nonlinear optical device applications for continuous wave laser excitation.
关键词： chalcone derivatives,crystal growth,NLO materials,z-scan
更新于2025-09-23 15:21:01
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Structure, electrical and nonlinear optical properties of $$\hbox {M@C}_{20}$$M@C20 (M?=?Li, Na, K, Be, Mg and Ca) nanoclusters
摘要： The decoration of Li, Na, K, Be, Mg and Ca metal atoms on C20 fullerene was studied using the density functional theory (DFT) method. It was shown that the structure of the fullerene was intensely affected by the metal atom present. All metal atoms have exothermic adsorption on C20 fullerene, while Be has the highest value of adsorption energy, enthalpy and free energy. The presence of the metal atom also has a slight effect on Eg while the lowest value of Eg was obtained for Ca@C20. The calculations of polarizability and the ?rst hyperpolarizability show that the metal atoms highly in?uence fullerenes. Among metal atoms, Ca atom had the highest effect and the other metal atoms led to an increase of the ?rst hyperpolarizability to a value of approximately 42000 a.u. The time-dependent (TD)-DFT studies showed that Ca@C20 has the lowest excitation energies which is in agreement with the calculated ?rst hyperpolarizability.
关键词： alkali metal atom,C20 fullerene,?rst hyperpolarizability,NLO,Ca atom
更新于2025-09-23 15:21:01
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First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications
摘要： In this study, first attempt has been made for theoretical designing of quinacridone (QA) dye and new QA-based compounds (QA-1 to QA-9) were proposed by installing auxiliary donors (dimethylvinyl, methoxy, and N,N-dimethylamine), donor (diphenylamine) and acceptors (cyanoacrylic acid, CN and NO2) segments into fixed π-bridge QA. DFT and TDDFT calculations with B3LYP/6-31G(d,p) and CAM-B3LYP/6-31G(d,p) functional were used to shed light on the promising structure, charge transport and NLO properties. Introduction of auxiliary donors/donor and acceptor successfully modified the structure which led to superior NLO properties. An eye-catching NLO response was observed in all designed compounds. Interestingly, QA-9 exhibits appealingly large enhancement in NLO properties through ICT process with < α > and βtot computed to be 716.02 (a.u) and 128082.15 (a.u) respectively. UV–Vis results indicates the QA-9 most red shifted among all studied compounds with λmax = 489.02 nm. QA-1 to QA-9 showed narrow HOMO-LUMO energy gap as compared to QA which results in enhanced NLO response. NBO analysis confirms the formation of charge separation state in QA-1 to QA-9 due to successful migration of electrons from auxiliary donors/donor to acceptors via π-bridge. The present research evokes the scientific interest regarding the development of QA based tempting NLO compounds that can be beneficial in modern hi-tech applications.
关键词： Density functional theory,Molecular modeling,Quinacridone-based dyes,Donor and acceptor units,NLO properties,Two-state model
更新于2025-09-23 15:21:01
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Nonlinear optical properties of colloidal CdSe/ZnS quantum dots in PMMA
摘要： The colloidal CdSe/ZnS quantum dots (QDs) in the PMMA polymer film with different QDs concentrations were fabricated. The influence of QDs concentration and excitation pump energy on nonlinear optical (NLO) properties of PMMA capped CdSe/ZnS QDs was investigated by the Z-scan technique with nanosecond laser pulses in the near-infrared spectral band. A large effective nonlinear absorption coefficient (βeff～?10?13 esu) due to the saturable absorption was observed. It was found that the appropriate concentration could lead to the reinforcement of NLO effect. In addition, the impact of the excitation energy on the nonlinear refractive index n2, real and imaginary parts of the third-order nonlinear optical susceptibility was also performed. This study involving the light–matter interactions in the colloidal quantum dots will benefit potential NLO-based applications of optoelectronics, optical modulation and photonics.
关键词： nanophotonics,semiconductor colloidal quantum dots,impact behavior,Z-scan technique,nonlinear optical (NLO) properties
更新于2025-09-23 15:19:57