Nonlinear Optical Applications Research Articles

An experimental insight into a promising novel organic nonlinear optical single crystal Guanidinium 2,4-dichlorobenzoate (G24DCB)

Guanidinium 2,4-dichlorobenzoate (G24DCB), a new chloro substituted benzoic acid based organic single crystal is synthesized, grown and added to the guanidinium family of single crystals. Such G24DCB crystal was obtained by a versatile slow evaporation solution growth technique. The analysis of single crystal X-ray diffraction examined the phase identification and determination of lattice parameters for the synthesized compound. The G24DCB crystal has monoclinic system and adopts space group P21/c. Powder X-ray diffraction explores the studied crystal's crystalline characteristics. The study of Fourier Transform-Infrared (FTIR) spectroscopy examined the necessary vibrational assignments for the formation of the structure of G24DCB. The UV–Visible-NIR analysis entails the determination of the cut-off wavelength of the G24DCB compound from its transmittance spectrum and the computation of other related optical parameter values. Photoluminescence analysis was employed to investigate the studied crystal's emission characteristics. The thermal stability of the G24DCB crystal was examined through thermogravimetric analysis and differential thermal analysis. The laser-induced damage threshold of the crystal was determined using a Nd:YAG laser. The various mechanical attributes exhibited by the synthesized compound were elucidated by microhardness studies and it corresponds to a soft material type. The various third order nonlinear optical characteristics were probed by Z scan study. The positive results of the aforementioned studies suggest the emerging significance possessed by the novel title crystal Guanidinium 2,4-dichlorobenzoate in nonlinear optical applications.

Theoretical investigation of enhanced nonlinear optical properties of silicene and carbon nanotubes: Potential applications in infrared and ultraviolet optoelectronics

This theoretical study investigates the linear and nonlinear optical properties of zigzag carbon nanotubes (CNTs) and silicene nanotubes (SiNTs) with varying radii, focusing on their behavior in the infrared and ultraviolet energy ranges. In the infrared region, absorption spectra exhibit several peaks resulting from allowed transitions between valence and conduction bands. The number of absorption peaks increases with radius for both nanotube types, with SiNTs showing peaks at lower energy ranges and higher intensities compared to CNTs. Conversely, CNTs display markedly higher absorption intensities in the ultraviolet region. The quadratic electronic optic (DC Kerr) effect reveals sharp peaks near the band gap with multiple sign changes, attributed to allowed optical transitions at band edges. The third-order optical susceptibility for both CNT and SiNT structures show several peaks below the band gap energy due to multiphoton resonance absorption. In the infrared region, two highest and lowest subbands near to the Fermi level play a dominant role in the χTHG(3)(3ω) peaks formation. The position and intensity of χTHG(3)(3ω) peaks demonstrate a strong dependence on nanotube radius and type with higher intensity for the SiNTs. The tunable nature of the optical properties of CNTs and SiNTs by their radius and the enhanced nonlinear optical response of SiNTs, characterized by lower energy peaks and higher intensities, show their significant potential for advanced applications in nonlinear optics, optical detection, and high-energy optical systems.

Electronic structure, global reactivity descriptors and nonlinear optical properties of glycine interacted with ZnO, MgO and CaO for bacterial detection

Modern laboratory medicine relies on analytical instruments for bacterial detection, focusing on biosensors and optical sensors for early disease diagnosis and treatment. Thus, Density Functional Theory (DFT) was utilized to study the reactivity of glycine interacted with metal oxides (ZnO, MgO, and CaO) for bacterial detection. Total dipole moment (TDM), frontier molecular orbitals (FMOs), FTIR spectroscopic data, electronic transition states, chemical reactivity descriptors, nonlinear optical (NLO) characteristics, and molecular electrostatic potential (MESP) were all investigated at the B3LYP/6–31G(d, p) level using DFT and Time-Dependent DFT (TD-DFT). The Coulomb-attenuating approach (CAM-B3LYP) was utilized to obtain theoretical electronic absorption spectra with the 6-31G(d, p) basis set to be more accurate than alternative quantum chemical calculation approaches, showing good agreement with the experimental data. The TDM and FMO investigation showed that glycine/CaO model has the highest TDM (10.129Debye) and lowest band gap (1.643 eV). The DFT computed IR and the experimental FTIR are consistent. The calculated UV-vis spectra showed a red shift with an increase in polarity following an increase in the absorption wavelength due to the interaction with ZnO, MgO, and CaO. Among the five solvents of water, methanol, ethanol, DMSO and acetone, the water and DMSO enhances the UV-Vis absorption. Glycine/CaO model showed high linear polarizability (14.629 × 10−24esu) and first hyperpolarizability (23.117 × 10−30esu), indicating its potential for nonlinear optical applications. The results showed that all model molecules, particularly glycine/CaO, contribute significantly to the development of materials with potential NLO features for sensor and optoelectronic applications. Additionally, MESP confirmed the increased electronegativity of the studied structures. Additionally, glycine/ZnO nanocomposite was synthesized and characterized using IR and UV-visible spectroscopy to determine their structural and spectroscopic features. It was discovered that there was good agreement between the DFT computed findings and the related experimental data. The antibacterial activity of glycine/ZnO nanocomposites against Staphylococcus aureus (S. aureus) and Pseudomonas aeruginosa were studied in terms of concentration and time. The results showed that increasing the concentration of glycine/ZnO nanocomposite significantly enhanced its antibacterial efficacy by lowering optical density. Notably, Pseudomonas aeruginosa exhibited lower susceptibility to the nanocomposite compared to S. aureus, requiring higher concentrations for effective bactericidal action. In summary, this study contributes novel insights into the dual functionality of glycine-metal oxide complexes, with significant implications as optical biosensor for microbial detection.

Growth and characterization of novel Curcuma longa natural dye-doped sodium p-nitrophenolate dihydrate single crystals for nonlinear optical applications

Growth and characterization of novel Curcuma longa natural dye-doped sodium p-nitrophenolate dihydrate single crystals for nonlinear optical applications

Synthesis, spectral analysis, and DFT studies of the novel pyrano[3,2-c] quinoline-based 1,3,4-thiadiazole for enhanced solar cell performance

In this study, we synthesized a novel compound, 3-(5-amino-1,3,4-thiadiazol-2-yl)-6-ethyl-4-hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione (ATEHPQ), through a condensation reaction between 6-ethyl-4-hydroxy-2,5-dioxo-5,6-dihydro-2H-pyrano [3,2-c]quinoline-3-carboxaldehyde and thiosemicarbazide, followed by oxidative cyclization. We characterized ATEHPQ using elemental analysis, IR, 1H and 13C NMR spectroscopy, and mass spectrometry. Density Functional Theory (DFT) calculations with the B3LYP/6–311++G(d,p) basis set were employed to optimize the molecular geometry and analyze global reactivity descriptors, including HOMO-LUMO energies. The Molecular Electrostatic Potential (MEP) map was used to identify reactive sites, and drug-likeness studies indicated potential pharmaceutical applications. Notably, ATEHPQ showed a higher first hyperpolarizability (βtot) compared to urea, suggesting its suitability for nonlinear optical applications. We also determined the Miller indices for ATEHPQ's preferred orientations using a specialized program. Williamson–Hall analysis revealed an average crystal size of 26.08 nm and a lattice strain of 6.3 × 10−3. The thin films exhibited three distinct absorption peaks at 2.8, 3.41, and 4.21 eV, with a direct energy gap of 2.43 eV. Dispersion parameters from the single oscillator model provided oscillator and dispersion energies of 3.12 eV and 14.21 eV, respectively, with a high-frequency dielectric constant of 4.71. The ATEHPQ thin films, when combined with n-Si, demonstrated significant improvements in photovoltaic performance: the open-circuit voltage (Voc) rose from 0.13 V to 0.521 V, the short-circuit current (Isc) increased from 0.253 mA to 2.94 mA, the fill factor (FF) improved from 0.238 to 0.33, and the efficiency (η) grew from 0.71 % to 4.64 % with increased illumination intensity. These results highlight the excellent photovoltaic and photodetection capabilities of ATEHPQ thin films, underscoring their potential for advanced optoelectronic and solar cell applications.

Bismorpholin-4-ium tetrabromo-cadmium metal-organic single crystal delivering Crystal structure, physicochemical properties and Characterizations for Optoelectronic Applications

For the development of nonlinear optical (NLO) materials, compositions of cadmium chloride (CC) and Morpholinium bromide (MB) molecules were utilized to form metal-organic materials. Morpholinium bromide was incorporated with cadmium metal to have electron charge transfer by constructing acentric structures that take advantage of strong third-order nonlinear optical properties. Bis Morpholinium cadmium bromide (BMCB) crystals were synthesized by a slow evaporation method (SEST). The BMCB crystal belongs to monoclinic P21/c space group with four molecules in the unit cell (a=6.7607(4) Å, b=16.5811(2) Å, c=14.9744(2) Å, β=94.136(3) ° and Z=4). The grown BMCB crystal phase purity and crystallinity were further investigated using powder X-ray diffraction (PXRD) analysis. Using Fourier transform infrared (FTIR) spectroscopy, the functional groups and their vibrational states were evaluated. From the results obtained from UV-vis-NIR spectral analysis, it is clear that the title compound is transparent in the visible range with the lower cut-off wavelength of 254 nm. The TG-DTA measurement has been used to evaluate thermal stability. Microhardness measurements were carried out to evaluate the mechanical stability of the grown crystal. The third-order nonlinear optical (NLO) characteristics were studied using Z-scan technique. The grown crystal exhibits outstanding third-order NLO response and wide laser damage threshold (LDT), which are crucial characteristics for developing practical NLO devices. The findings consequently open a novel path for the logical design of enormous, thermally stable and NLO-active metal-organic complexes for NLO applications.

K4Cd3Ge4O13: A Congruent-Melting Germanate Nonlinear Optical Crystal with a Moderate Second-Harmonic Generation Intensity and Broad Transparent Window.

Mid-infrared (IR) nonlinear optical (NLO) materials have generated extensive research interest because of their crucial role in laser technology applications. Here, we report the synthesis of a novel cadmium germanate NLO crystal, K4Cd3Ge4O13, using spontaneous crystallization. K4Cd3Ge4O13 demonstrates a distinct three-dimensional structural framework characterized by twisted [Ge4O13] and [Cd3O10] clusters, composed of [GeO4], [CdO4], [CdO5], and [CdO6] basic building units, respectively, which represents an unprecedented structural feature. The title compound undergoes a desirable congruent melting behavior at about 727 °C. Notably, K4Cd3Ge4O13 demonstrates a short UV cutoff edge at 261 nm, coupled with a wide energy gap of 4.4 eV, and maintains an extended IR transparency window at around 6.0 μm. More importantly, it demonstrates a strong second-harmonic generation activity comparable to that of KH2PO4 (KDP) at 1064 nm. Theoretical analyses further elucidate that the remarkable optical performances of K4Cd3Ge4O13 are predominantly attributed to the cooperative effects of Ge-O and Cd-O bond-based motifs. These desired characteristics underscore the potential of K4Cd3Ge4O13 as a good candidate material for mid-IR NLO applications.

Photon upconversion crystals doped bacterial cellulose composite films as recyclable photonic bioplastics

Biopolymers currently utilized as substitutes for synthetic polymers in photonics applications are predominantly confined to linear optical color responses. Herein we expand their applications in non-linear optics by integrating with triplet-triplet annihilation photon upconversion crystals. A photon upconverting biomaterial is prepared by cultivating Pd(II) meso-tetraphenyl tetrabenzoporphine: 9,10-diphenyl anthracene (sensitizer: annihilator) crystals on bacterial cellulose hydrogel that serves both as host and template for the crystallization of photon upconversion chromophores. Coating with gelatin improves the material’s optical transparency by adjusting the refractive indices. The prepared material shows an upconversion of 633 nm red light to 443 nm blue light, indicated by quadratic to linear dependence on excitation power density (non-linearly). Notably, components of this material are physically dis-assembled to retrieve 66 ± 1% of annihilator, at the end of life. Whereas, the residual clean biomass is subjected to biodegradation, showcasing the sustainability of the developed photonics material.

Designing of halogenated and traditional donor–acceptors composites for high-performance nonlinear optical applications

Designing of halogenated and traditional donor–acceptors composites for high-performance nonlinear optical applications

Modeling of graphene like structure by utilizing phenanthrocarbazole for tailoring the second-order nonlinear optical properties

Lower band gap with excellent intramolecular charge transfer plays a pivotal role towards developing the strong nonlinear optical (NLO) properties in a molecule. In the current investigation, we have designed a series of graphene like molecules with promising organic fragments that we have strategically adjoin the phenanthrocarbazole and tetracyanobuta-1,3-dienes (TCBD) fragment. Density functional theory (DFT) approach with CAM-B3LYPP/6-311+G(d,p) were performed to evaluate the nonlinear optical properties of designed derivative. The NLO characteristics were analysed the static polarizability (α0), first order hyperpolarizabilities (βtot) and band gap. The calculated results revealed that the designed molecules have better NLO response and highest βtot were observed for molecule 10 (117871 au). Time dependent density functional based theories at the same level of theory were also performed to calculate the absorption spectra. The calculated results observed that there was a red shift trend with reduced band gap of designed derivative. Further, to substantiate our finding, we have also calculated density of states (DOS), molecular electrostatic potential (MESP) and transition density matrix (TDM) at the same level of theory. As a consequence the designed derivative shed light that the efficient TCBD group with graphene like molecular system and donor group can be utilized to design new molecular motif for NLO applications.

An exploration of enhanced characteristics and efficiency of dye-doped L-Threonine single crystal

The improved crystalline characteristics of a crystal doped with 0.5 mol% methylene blue dye was analyzed and compared using several techniques such as SXRD, FTIR, (Spectrum of absorption and Spectrum of optical transmittance), PXRD, and Second Harmonic Generation (SHG). The crystal was prepared using the slow evaporation method. The work hardening coefficient was evaluated for our synthesized crystal, indicating its soft nature. Additionally, we want to achieve similar levels of second harmonic Generation in both pure L-threonine materials and dye-doped crystals. Research on photoluminescence reveals that fully developed crystals have a reduced number of imperfections. Piezoelectric coefficients (d33) were also calculated for the as- grown Pure L-threonine crystal and L-threonine doped with dye Single crystal. The increased LDT value be attributed to the significantly decreased section, confinement, and mechanical stiffness of both the Pure L-threonine and dye-doped L-threonine Single crystal. The etching tests shown that both the as-grown Pure L-threonine crystal and the dye-doped L-threonine Single crystal had a better level of crystalline fineness and a smaller number of defects. These characteristics are essential for their use in nonlinear optics (NLO) applications.

Synthesis and evaluation of the anti-TB activity of novel 7-(2-(4-substituted-phenyl)-4,5-diphenyl-1H-imidazol-1-yl)-4-methyl-2H-chromen-2-one derivatives and their DFT studies for NLO application

A series of novel 7-(2-(4-substituted-phenyl)-4,5-diphenyl-1H-imidazol-1-yl)-4-methyl-2H-chromen-2-one derivatives 5(a-g) have been synthesized and reported as anti-TB activity and non-linear optical applications. The activity results show that compounds 5b, 5c, 5d, 5f, and 5g exhibited excellent efficacy with a MIC value of 3.12 μg/mL, one-fold greater than the reference standard streptomycin (6.26 μg/mL). An in silico molecular docking study was performed against InhA protein and the results were consistent with the experimental results. Computational studies were performed using the DFT method and results reveal that the presence of greater electronegativity atoms increases the HOMO-LUMO energy gap. The NLO properties show that the presence of stronger electron-donating substituents increases the ICT, charge delocalization and β0 values. The NBO analysis shows significant interactions between LP (Lone pair), π* and σ* in compounds account for the high polarization and enhanced NLO activity.

Exploring the influence of sudan IV Azo dye on the structural, optical, and dispersion characteristics of PVA/Su-IV composites

Flexible polymeric film composites consisting of polyvinyl alcohol (PVA) and Sudan IV azo dye (Su-IV) were synthesized using a casting method. Despite the known optical properties of PVA and azo dyes individually, the combined effects of Su-IV doping in PVA on the material’s optical and nonlinear optical properties have not been thoroughly investigated. This study addresses this gap by exploring the interactions between PVA and Su-IV at various doping concentrations (0.1–0.8 wt%) and their subsequent impact on the material’s structural and optical characteristics. Fourier transform infrared (FTIR) spectroscopy was employed to identify distinct vibrational groups within the composites, revealing that the incorporation of Su-IV induced random deviations in most absorption intensities compared to pristine PVA. Notably, new peaks at 519 and 444 cm−1 emerged, intensifying with increasing Su-IV concentrations, indicating significant interactions between the composite constituents. The optical properties were analyzed through transmittance and reflectance measurements, which uncovered new absorption peaks at 518 and 357 nm in PVA/Su-IV composites. These peaks correspond to electronic energy transitions of 2.4 and 3.6 eV, respectively, and their intensities increased with higher Su-IV content. Additionally, the indirect and direct bandgaps were decreased as Su-IV concentrations increased. The refractive index (n) analysis showed typical dispersion behavior between 850 and 2500 nm, aligning with the Wemple-DiDomenico (WDD) model. Furthermore, the oscillator parameters were calculated. Also, the nonlinear optical susceptibility (χ(3)) was boosted from 4.19 × 10−6 for pure PVA to 3.60 × 10−4 for the sample with 0.8 wt% Su-IV. The nonlinear refractive index (n2) was also measured at 8.55 × 10−2 for the doped sample. These findings demonstrate the potential of PVA/Su-IV composites for applications in nonlinear optics and photonics.

Synthesis, Spectroscopic, SC-XRD/DFT and Nonlinear Optical Response of New Halogenated Schiff Base Ligand and its Square Planar Complexes

This study details the synthesis and characterization analysis of a of new halogenated Schiff base ligand (E)-4-((5‑bromo-2-hydroxybenzyldene) amino) butanoic acid (HL) and its Square Planar trans-L2 Cu(II) complex. Characterization was performed using a suite of spectroscopic techniques, including 1H and 13C NMR, FT-IR, Raman, and UV–Vis spectroscopy, with thorough explanations and discussions of the spectral data. The structure of ligand and its complex CuL2 were elucidated through single-crystal X-ray crystallography. Additionally, the study extended to the computational domain, where the structural optimization, reactivity descriptors, and linear optical properties, as well as the static and dynamic first and second hyperpolarizabilities of HL, Cr(II)L2, Mn(II)L2, Co(II)L2 and Cu(II)L2 were investigated using DFT and TD-DFT calculation. Our results indicate that the second hyperpolarizability escalates as the atomic number of the transition metal increases. Moreover, it is inferred that the ligand examined holds the potential to be a superior material for second-order nonlinear optical applications.

Solvent effect, DFT and NLO studies of A–π–D–π–A and A–π–D–π–D push–pull chromophore of 1,2-diazepin-4-ol based derivatives with optical limiting application

The nonlinear optical properties of push–pull chromophores, namely (E)-7-(4-bromophenyl)-2,5-bis(4-nitrophenyl)-3,4,5,6-tetrahydro-2H-1,2-diazepin-4-ol (A–π–D–π–A) and (E)-7-(4-bromophenyl)-5-(4-nitrophenyl)-2-phenyl-3,4,5,6-tetrahydro-2H-1,2-diazepin-4-ol (A–π–D–π–D), have been investigated using the z-scan technique. NMR, FT-IR, and UV–visible spectral analysis have been performed. The results were compared with density functional theory calculations employing the B3LYP/6-311++G (d, p) basis set. Geometry optimization, frontier molecular analysis, and TD-DFT calculations were conducted in various solvent environments to elucidate solute–solvent interactions. Gaussian 09 software was employed for natural bond orbital analysis, natural population analysis, and molecular electrostatic potential exploration. This comprehensive approach provides insights into the molecular structure and electronic properties of the investigated chromophores, shedding light on their potential applications in nonlinear optics. Normal coordinate analysis using the MOLVIB software has been used to assign the vibrational mode unambiguously. Theoretical second-order hyperpolarizability was computed, and NLO investigations have been employed to determine the second-order hyperpolarizability in both the polar and non-polar solvents. Further, the optical limiting capability was also examined.

Comparative study on structural, morphological, and optical properties of MS/Fe3O4 nanocomposites and M-doped Fe3O4 nanopowders (M = Mn, Zn)

In the present work, the un-doped, M-doped magnetite (Fe3O4); (M = Mn, Zn), and MS/Fe3O4 composite nanopowders with a cubic spinel-type structure and average crystallite size range from 8.30 to 12.33 nm were synthesized by co-precipitation method. The FESEM images revealed the shape of particles are spherical with a grain size in the range of 33.44–49.77 nm. Through the analysis of reflectance data using Tauc’s model, the direct band gap energies of 2.98 eV, 2.93 eV, 3.01 eV, 2.85 eV, and 2.95 eV were determined for Un-doped Fe3O4, Mn-doped Fe3O4, Zn-doped Fe3O4, MnS/Fe3O4 composite, and ZnS/Fe3O4 composite NPs respectively. The parameters such as extinction coefficient and refractive index of the nanoparticles were computed by the Kramers–Kronig (K–K) method. Non-linear optical (NLO) parameters were computed from DRS data using the Wemple–Di-Domenico (WDD) model. The calculated third-order NLO susceptibility χ(3)\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\chi }^{(3)}$$\\end{document} and also electrical susceptibility χe\\documentclass[12pt]{minimal} \\usepackage{amsmath} \\usepackage{wasysym} \\usepackage{amsfonts} \\usepackage{amssymb} \\usepackage{amsbsy} \\usepackage{mathrsfs} \\usepackage{upgreek} \\setlength{\\oddsidemargin}{-69pt} \\begin{document}$${\\chi }_{\\left(e\\right)}$$\\end{document} represented the maximum value for MnS/Fe3O4 composite NPs compared to the other samples. Considering the advanced optical parameters of MS/Fe3O4 composite samples, these particles can be suitable candidates for non-linear optical applications.

Soliton solutions of cubic quintic septimal nonlinear Schrödinger wave equation with conformable derivative by two distinct algorithms

This paper investigates the cubic-quintic-septimal nonlinear Schrödinger wave equation with a conformable derivative, which governs the evolution of light beams in a weak nonlocal medium. The analysis utilizes the Kudryashov method and the enhanced modified tanh expansion method. By utilizing these analytical integration schemes, various optical wave solutions are derived within the present conformable model. The paper demonstrates the significance of these optical soliton solutions by illustrating different soliton solutions, including kink-type, bell-shaped, singular, dark, and wave soliton solutions, depicted via contour, three-dimensional, and two-dimensional representations. Moreover, it is crucial to emphasize the importance of analyzing the cubic-quintic-septimal nonlinear Schrödinger wave equation, which finds utility across a spectrum of fields including optics, quantum mechanics, and the study of nonlinear wave propagation. Moving forward, these approaches hold promise for investigating diverse sets of differential equations within multiple domains of applied sciences. This governing equation also has numerous applications in nonlinear optics, such as describing the propagation of laser beams through materials with nonlinear optical properties. The inclusion of these nonlinearities illustrates the interaction and behavior of light beams in weakly non-local media.

Exploring the impact of CuCl2 modification on structural variations and dielectric constant in bismuth borate tellurite glasses

Copper chloride doped boro-tellurite-based glass series with compositions 60TeO2-(25-x) Bi2O3–15B2O3-xCuCl2 (x = 0, 5, 10, 15, and 20) were synthesized using the traditional melt-quench procedure. The X-ray diffraction patterns of the examined glasses reveal their amorphous nature. The effect of CuCl2 addition on the glass network/structural units was studied using vibrational (FTIR/Raman) spectroscopy, and CuCl2 inclusion in the glass matrix resulted in a transformation from compact TeO4 to TeO3 structural units This shows that copper chloride acts as a modifier in the examined glass series, resulting in the creation of non-bridging oxygen (NBOs), meaning that the loosening of the glass network is further supported by a decrease in the glass transition temperature as CuCl2 content increases. UV–Vis DRS spectra of examined glasses reveal an absorption band corresponding to the typical transition of Cu2+ ions from 2B1g → 2B2g, situated in deformed octahedral sites in absorption spectra. As Cu+ concentration rises, the indirect optical band gap values drop from 2.94 eV to 1.75 eV. The metallization criterion values lie between 0.383 and 0.300 suggesting that these glasses are potential candidates for nonlinear optical applications. With an increase in Cu+ concentration, the values of molar refractive index (Rm) and molar electronic polarizability αm increases from 22.412 to 26.205 and 8.894 to 10.398 respectively, which correlate with increasing dielectric constant (ε′) values as the Cu+ amount increases. Further dielectric studies reveal non-Debye-type relaxation behaviour.

DFT/TD-DFT study of novel triphenylamine-based dyes with azo moieties and π-spacer variations for enhanced dye-sensitized solar cell performance

This study involves a computational analysis of new D-π-A dyes obtained from triphenylamine (TPA), which contain various azo-dye components. The structural, molecular, electrical, and optical properties of these dyes were computed using Density Functional Theory (DFT) and Time-Dependent DFT, utilizing the B3LYP/6–31 G model. Our research specifically aimed to investigate the effects of incorporating different azo dye constituents in the para position of two phenyl groups of TPA. The results indicate that these alterations lead to notably broadened and red-shifted absorption spectra, as well as improved optoelectronic properties that are subject to additional tuning through the manipulation of the π-spacer. The excitation energies and HOMO-LUMO energy levels that have been estimated indicate the presence of effective electron injection and dye regeneration mechanisms. The results concerning the nonlinear optical (NLO) properties suggest that these dyes are likely to demonstrate superior performance in NLO applications. The factors encompassed in this study consist of light-harvesting efficiency (LHE), open-circuit photovoltage (VOC), electron injection driving force (ΔGinj), dye regeneration driving force (ΔGreg), excited state lifetime (τ) and reorganization energy (λtotal), which has a strong correlation with the electrical current density in a short-circuit (JSC) and DSSC's overall effectiveness. This scientific attempt contributes to the systematic advancement of efficient dyes, demonstrating the possibility for enhanced efficiency in DSSCs. Further validation of computational forecasts and advancement of renewable energy technology necessitate future experimental synthesis and testing.

Investigation of thermally induced nonlinear optical response of polyurethane-graphene composite by SSPM method

We conducted a study on composites made of polyurethane and graphene (PU-G). We synthesized these composites and then examined their far-field diffraction patterns at various concentrations of dimethylformamide (DMF) using the spatial self-phase modulation (SSPM) method. By analyzing the intensity-dependent far-field ring patterns, we were able to estimate the samples' thermally induced nonlinear refractive index and thermo-optical coefficient. We found that these variables, as well as other observable phenomena such as the “diffraction ring collapse effect” and “variation in nonlinear refractive index,” depended on the sample's concentration rate. Our results indicate that the laser-induced thermal effect is a significant factor in the SSPM phenomena observed in our experiments. Furthermore, our findings suggest that the PU/G combination in DMF has promising nonlinear optical properties that could be beneficial in a variety of nonlinear optics applications.