Investigation Of Nonlinear Optical Properties Research Articles

Theoretical Investigation of Nonlinear Optical Properties and Molecular Docking of Carbazoles Derived from Murraya Koenigii

AbstractIn this study, the density functional theory (DFT) method is used to theoretically investigate the nonlinear optical (NLO) properties of natural carbazoles. The selected carbazoles have significant NLO characteristics. Using the B3LYP/6‐311++G(d,p) and CAM‐B3LYP/6‐311++G(d,p) level theories, the linear optical absorption, HOMO‐LUMO energy gap, molecular electrostatic potential (MEP), and dipole moments were calculated. The first hyperpolarizability (β0), second hyperpolarizability (γ), and static and dynamic linear polarizability (α0) components were computed. Electron correlation was obtained, which was compared with NLO and docking studies showing good relation with both. All carbazole compounds demonstrate good optoelectronic qualities that promote their potential use in electronic devices, as demonstrated by the frequency‐dependent dynamic hyperpolarizabilities of the B3LYP/6‐311++G(d,p) and CAM‐B3LYP/6‐311++G(d,p) functionals at 532 and 1064 nm wavelengths. The results of the molecular docking study shows that CBZ molecules exhibit a strong affinity for both Malassezia globosa (SMG1) lipase targets. The docking data demonstrated a strong binding ability, with CBZ7 and CBZ3. This indicates that CBZ7 and CBZ3 outperform all other compounds and have a high binding capability to the target protein.

Optical non-linearities and applications of ZnS phosphors

Optical non-linearities play a crucial role in enabling efficient and ultrafast switching applications that are essential for next-generation photonic devices. ZnS phosphor material produces the best results in terms of increased luminescence quantum yield when doped with certain impurities. Nevertheless, the investigation of the third-order non-linear optical susceptibility of the phosphor materials can be exploited for various switching applications. In this regard, we review the recent advancements in the investigation of non-linear optical properties of ZnS phosphors, where the knowledge of absorption and refraction is utilized in various optical and detector applications. Furthermore, the review highlights strategies employed to enhance the non-linear optical response of phosphor materials as well as a general discussion of an attosecond optical switching scheme which can be used to fabricate devices with petahertz speeds. Consequently, we provide a solution to the unsolved problem of the significant extension of optical limiting applications to switching applications by developing design strategies to manipulate conventional ZnS phosphor material. The potential challenges and future prospects of utilizing phosphor materials for switching applications are also addressed. The strategies for manipulating ZnS phosphor can be generalized for a broad range of other materials by minimizing linear and non-linear losses, while enhancing the values of the non-linear refractive index coefficient. We propose that the figure-of-merit of ZnS material can be enhanced by using a suitable combination of pump and probe wavelength values, which can be useful for optical switching applications.

An in-depth investigation of nonlinear optical properties of self-assembled borophene doped with P7Ba2NO3: a computational simulating study

Density functional theory was used to conduct a theoretical analysis of super salt doped on borophene. With the LanL2DZ basis set, which is appropriate for metal atoms, the B3LYP technique was used. Numerous analyses were used to characterize the structural properties, such as molecular geometry, frontier molecular orbital, non-covalent interaction, electron density difference map, molecular electrostatic potential, Density of States (DOS), UV–vis spectroscopy and infrared vibrational spectra analysis. The nonlinear optical characteristics were investigated through polarizability as well as hyperpolarizability calculations theoretically. The values were noticeably greater than those of borophene in all the above results. Compared to borophene, which has a hardness value of 0.905 eV, all the complexes exhibited small values of hardness, ranging from 0.41 eV to 0.795 eV. In addition, it was found that all the complexes had lower excitation energies as opposed to the greater excitation energy of borophene. Due to its lowest excitation energy (E), Boro@SS4 showed a striking increase in average polarizability ( αo = 847.13 au) in addition average first hyperpolarizability ( β0 = 540007.60 au) in comparison to borophene ( αo = 593.75 au and β0 = 383.76 au).

Investigation of nonlinear optical properties of a group of transition metal-decorated B12N12 nanocages: A DFT study

BN nanostructures are a promising group of materials with different technical applications. In this study, the electronic characteristics and NLO response of a group of B12N12 nanocages modified by transition metals have been studied using the DFT approach. Population analysis has been performed to investigate the role of transition metal in the delocalization of electronic charge on the surface of nanostructures. In this regard, molecular electrostatic potential (MEP) maps and density of state (DOS) plots have been surveyed. Based on frontier molecular orbitals (FMOs) energies, the reactivity of considered nanostructures has been discussed in the framework of global reactivity descriptors. NLO properties of considered nanostructures in terms of dipole moment, the mean polarizability, the anisotropy of the polarizability, the first-order hyperpolarizability, and the mean second-order hyperpolarizability have been studied in the gas phase and in the presence of Ethanol as solvent. The correlation between the NLO response of the nanocages and their different electronic characteristics has been studied. Results show that the presence of solvent makes an apparent increase in their NLO response. Electronic transitions responsible for absorption spectra of B12N12 nanocages have been considered, too.

Investigation of nonlinear optical properties in α-A2BB'O6 (A = Li, Na, K; B = Ti, Zr, Hf; B' = Se, Te) by first-principles calculations.

Nonlinear optical (NLO) crystals based on oxides typically have wide bandgaps and large laser damage thresholds (LDTs), which are important for generating high-power and continuous terahertz radiation. Recently, a new family of NLO materials α-A2BB'O6 including Li2TiTeO6 (LTTO) with a strong second harmonic generation (SHG) efficiency of 26 × KH2PO4 (KDP) and a large LDT of 550 MW cm-2 were reported. Herein, we systematically study the electronic structures and NLO properties of α-A2BB'O6 (A = Li, Na, K; B = Ti, Zr, Hf; B' = Se, Te) to explore the relationship between the structure and SHG coefficient. First, 15 members of the A2BB'O6 family are demonstrated to be highly stable and NLO materials, excluding K2TiTeO6, K2TiSeO6 and K2ZrSeO6. Then, the electronic band structure, dipole moment and distortion of BO6/B'O6 octahedrons, SHG coefficient and terahertz absorption spectrum are calculated comprehensively with the element variation of A-site, B-site and B'-site. Finally, the magnitude of the SHG coefficient is found to be directly proportional to the value of total dipole moment and distortion, and inversely proportional to the bandgap value. Most importantly, among the A2BB'O6 materials, K2HfSeO6 shows the smallest direct bandgap of 2.99 eV, the largest SHG coefficient d33 of about 5 × LTTO and low terahertz absorbance from 0.1 to 9 THz. Our results provide new NLO crystals that may have potential application in terahertz radiation sources and other nonlinear electronics.

Theoretical Investigation of Structural, Spectroscopic (IR, 1H and 13C NMR), Static, and Frequency-Dependent Nonlinear Optical Properties of 4-[(1E)-3-(4-Methoxyphenyl)-3-Oxoprop-1-en-1-yl]Phenyl 4-Methylbenzene-1-Sulfonate

The present study reports the theoretical investigations of nonlinear optical properties of chalcone derivative namely 4-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 4-methylbenzene-1-sulfonate (4MPMS). Density functional theory calculations on the geometry optimization, vibrational spectrum, 1H and 13C NMR chemical shifts, frontier molecular orbitals energies, and nonlinear optical properties are carried out by using B3LYP level in conjunction with 6–311++G(d,p) basis set. The static and frequency-dependent nonlinear optical properties (polarizability (α), anisotropy of polarizability (Δα), first and second-order hyperpolarizabilities (β and γ)) are investigated by using B3LYP level. The static NLO parameters (β(0;0,0) and γ(0;0.0.0)) were calculated as 16.240 × 10−30 and 213.77 × 10−36 esu. The second harmonic generation (SHG) β(-2w,w,w) and γ(-2w,w,w,0) parameters for the title molecule are found to be 213.97 × 10−30 esu and 485.90 × 10−36 esu, respectively. So, the frequency-dependence of β and γ parameters is clear. The obtained results demonstrated that there is a frequency dependence on the nonlinear optical properties of 4MPMS, and the title molecule is a possible candidate for first and second-order nonlinear optical materials.

Synthesis of heteroatom Doped-Carbon dot graphene oxide nanocomposites and investigation of nonlinear optical properties

Synthesis of heteroatom Doped-Carbon dot graphene oxide nanocomposites and investigation of nonlinear optical properties

Synthesis and investigation of nonlinear optical properties of Azo-SR8 compound using visible laser beams

The main objective of this study is to explore the properties of a chemical compound called Azo-SR8, with a focus on its synthesis, characterization, and nonlinear optical (NLO) properties. To achieve this, several methods are utilized, including 1H and 13C NMR, mass and absorption spectra, differential scanning calorimetry (DSC) thermogram, optimized structure, and investigation of frontier molecular orbitals. NLO properties of Azo-SR8 are analyzed by subjecting it to a cw 473 nm laser beam and using diffraction patterns (DPs) and Z-scan techniques to estimate the nonlinear index of refraction (NLIR) value. The compound's all-optical switching (AOS) capability is investigated using static and dynamics techniques with two cw laser beams. The obtained results provide valuable information on the potential uses of Azo-SR8 in the field of optics.

Non-linear Optical Response as a Food Authentication: Investigation of Non-linear Optical Properties of Edible Oils by Spatial Self-Phase Modulation (SSPM) Method

Non-linear Optical Response as a Food Authentication: Investigation of Non-linear Optical Properties of Edible Oils by Spatial Self-Phase Modulation (SSPM) Method

Investigation of NLO properties and molecular docking of 3,5-dinitrobenzoic acid with some benzamide derivatives

The linear and nonlinear optical (NLO) properties of 3,5-dinitrobenzoic acid and some benzamide derivatives are determined using density functional theory. The B3LYP levels with a [Formula: see text] basis are used to geometrically optimize 3,5-dinitrobenzoic acid with benzamide derivatives (DBBZM, DB1BZM, DB2BZM, DB3BZM, and DB4BZM). The low energy gap value indicates the possibility of intramolecular charge transfer. These calculations clearly show that the studied molecules can be used as attractive future NLO materials. Their first-order hyperpolarizability is found to be in the [[Formula: see text], [Formula: see text] esu] range, indicating that they have significant NLO properties. Furthermore, the RDG, AIM, NBO analyses, the MEP, and gap energy are calculated. The presence of intermoleculars O–H[Formula: see text]O and N–H[Formula: see text]O is confirmed by a topological feature at the bond critical point, determined by AIM theory and NBO analyses. All of these calculations have been performed in gas phase as well as cyclohexane, toluene, and water solvents in order to demonstrate solvent effect on molecular structure and NLO properties. In a final step, a molecular docking study was performed to understand the structure–activity relationship.

Synthesis and investigation of nonlinear optical properties of biphenyl ethylene derivatives with different substituents

Three biphenyl ethylene derivatives (BPED1, BPED2 and BPED3) with different substituent groups were synthesized by Schiff base reaction. The influence of substituent types on nonlinear optical properties of materials was studied. Three derivatives are reverse saturated absorption and have good optical limiting performances. The third harmonic strength of BPED1, BPED2 and BPED3 is 18 times, 27 times and 37 times that of SiO2, respectively. The optical limiting threshold and third harmonic signal show that three derivatives will have good application potential in the field of laser protection, laser modulation and conversion.

Theoretical investigation of nonlinear optical properties of Mathieu quantum well

Theoretical investigation of nonlinear optical properties of Mathieu quantum well

Investigation of Nonlinear Optical Properties of Quantum Dots Deposited onto a Sample Glass Using Time-Resolved Inline Digital Holography.

We report on the application of time-resolved inline digital holography in the study of the nonlinear optical properties of quantum dots deposited onto sample glass. The Fresnel diffraction patterns of the probe pulse due to noncollinear degenerate phase modulation induced by a femtosecond pump pulse were extracted from the set of inline digital holograms and analyzed. The absolute values of the nonlinear refractive index of both the sample glass substrate and the deposited layer of quantum dots were evaluated using the proposed technique. To characterize the inhomogeneous distribution of the samples’ nonlinear optical properties, we proposed plotting an optical nonlinearity map calculated as a local standard deviation of the diffraction pattern intensities induced by noncollinear degenerate phase modulation.

A combined experimental and theoretical study of alkyl 2-(3-benzoyl-4‑hydroxy-1,1-dioxido-2H-benzo[e][1,2]thiazin-2-yl)acetates: Synthesis, X-ray crystallography and DFT

Benzothiazine derivatives belongs to an important class of organic compounds with a wide range of application in the field of biotechnology and medicinal chemistry, and many of its derivatives have been considered in drug discovery. A series of three alkyl 2-(3-benzoyl-4‑hydroxy-1,1-dioxido-2H-benzo[e][1,2]thiazin-2-yl)acetates (3a–c) were synthesized from the sulfonimidamides through multistep reactions. The molecular geometry of these compounds has been investigated with the help of X-ray crystallography and quantum mechanical calculations. The molecular structural optimization and structural properties were calculated using the Density Functional Theory method and B3LYP hybrid functional with 6–311+G* basis set. Non-covalent interactions studies, energetics and reactivity properties of 3a-c compounds have been explored through local and global reactivity descriptors, UV-Visible spectral analysis and molecular electrostatic potential illustrations. It is found that the compound 3b is more reactive than others because of its lowest frontier molecular orbital energy gap (ΔE=3.46 eV) and low chemical hardness (η=0.23eV) than others. Furthermore, the investigations of Non-linear optical properties and thermodynamic parameters have also been carried out which shows that these compounds can be used as a non-linear optical material in the field of telecommunication and information technologies.

Attaching azoles to Hantzsch 1,4-dihydropyridines: Synthesis, theoretical investigation of nonlinear optical properties, antimicrobial evaluation and molecular docking studies

In the present study, we designed three novel compounds via the combination of two precious nitrogen-containing scaffolds; 1,4-dihydropyridine (DHP) and azole, in the same molecule. To synthesize the title compounds, initially, azolyl benzaldehydes were obtained through the nucleophilic aromatic substitution reaction of 4-fluorobenzaldehyde with pyrazole, imidazole or 1,2,4-triazole. Subsequently, an unsymmetrical Hantzsch reaction was applied to achieve DHP scaffold, thus the target molecules. After structural characterization, the effects of various azole rings on optical and non-linear optical (NLO) properties were investigated by computational methods. Band gaps, chemical hardness/softness, dipole moments, average polarizability, first hyperpolarizability values were computed for the target compounds at the CAM-B3LYP/6-31++G(d,p) level of theory. The comparable results confirmed the potential of DHP-azole hybrids to be utilized in NLO devices. The title molecules were further tested for their antibacterial and antifungal activities following the evaluation of their drug likeness properties. The compounds containing imidazole or triazole rings represented better antifungal properties than antibacterial activities. Molecular docking studies were performed in the catalytic site of lanosterol 14α-demethylase, CYP51, from Candida albicans to explain the obtained biological results and suggest molecular modifications to endow this class of molecules with improved antifungal effects.

Positional isomers of heterocyclic azo dyes: Investigation of NLO properties by Z-scan and correlative DFT studies

We report four azo dyes and their positional isomers having a benzothiazole-pyridone core. Selected heterocyclic emissive azo dyes in this work are analysed for their non-linear optical (NLO) properties. Non-linear absorptive coefficient (β), non-linear refractive index (ƞ2), third-order NLO susceptibility (χ3), and optical limiting (OL) in different solvents are analysed and promising results are obtained using Z-scan technique. Laser damage threshold (LDT) and thermogravimetric analysis (TGA) supports that these dyes can be a good constructive unit in laser assisted devices and several high-temperature NLO processes respectively. Molecular electrostatic potential (MEP), Frontier molecular orbitals (FMOs) are also presented using B3LYP/6–311+ G (d,p) level of theory. Global hybrid functional (GH) and Range separated hybrid functional (RSH) i.e. B3LYP, BHandHLYP and CAM-B3LYP, ωB97, ωB97X, ωB97X-D respectively used for the calculation of NLO parameters. Limits of hyperpolarizabilities and intrinsic hyperpolarizabilities are calculated and all the hyperpolarizabilities of the molecules are within estimated limits. HOMO-LUMO gap have an inverse correlation with the experimental non-linear optical susceptibility (χ3). Inverse or direct correlation with hyperpolarizability with different DFT descriptors such as electrophilicity index (ω), hyperhardness is also presented.

Investigation of Nonlinear Optical Properties of AgNPs Synthesized Using Cyclea peltata Leaf Extract Post OVAT Optimization

Investigation of Nonlinear Optical Properties of AgNPs Synthesized Using Cyclea peltata Leaf Extract Post OVAT Optimization

Investigation of nonlinear optical properties of Eosin-B nanoparticles painted ‎

In this study the nonlinear optical properties of Eosin-B dye nanoparticles were studied using the ‎scanning-fluorescence spectrophotometer and fluorometer method. The nano water droplet in the ‎oil medium is prepared by a combination of hexane and surfactant water, which is painted inside ‎the drop by Eosin-B. The droplet size was studied on a nonlinear refractive index using a 532 nm ‎laser with a scanning power of 80 mW. The results show that the surface effects on the nano-‎droplets cause the droplets to have a larger nonlinear refractive index. This change was due to a ‎decrease in the accumulation of dyes inside the droplet as well as a decrease in the polarity of the ‎drop solvent relative to the water solvent.

External fields controlling the nonlinear optical properties of quantum cascade laser based on staircase-like quantum wells

Abstract In this paper, we present a theoretical investigation of nonlinear optical properties of AlxGa1-x As-GaAs staircase-like quantum wells heterostructure under the effects of electric, magnetic, and intense laser fields. The electronic energy levels and their corresponding wave functions are computed numerically by solving the Schrodinger equation within the effective mass approximation. The obtained results show that the applied external fields have a huge impact on the intersubband transition between the ground and the first excited levels. The optical absorption coefficient and the relative refractive index changes can be blue shifted by increasing the electric field and red shifted by increasing the intense laser field parameter. However, we can obtain either the red or the blue shift by varying the intensity of an applied magnetic field. This interesting property of the applied magnetic field can be used in the design and fabrication of optoelectronic devices based on staircase-like quantum wells and operating in the red and blue domains.

Synthesis, optical, vibrational spectroscopy, experimental and theoretical investigation of nonlinear optical properties of L-argininium hydrogen squarate

Single crystals of L-Argininium Hydrogen Squarate (LAHSQ) were obtained from slow evaporation solution growth method using deionised water (1:1) as a solvent. The molecular structure and vibrational spectrum of LAHSQ single crystal has been investigated by Density Functional Theory (DFT) method. Single crystal X-ray Diffraction (SXRD) analysis has been used to identify the structure, cell-parameters and space group of the LAHSQ grown singe crystal. It revealed that the present crystal structure is triclinic system with P1 space group. The molecular structure was analysed by identifying the functional groups from FT-IR spectra were calculated and the results are compared to the experimental data, exhibited a good overall agreement. HOMO-LUMO energy gap was found to be 3.1789 eV. The Kurtz-Perry powder technique has been used to found the Second Harmonic Generation (SHG) of LAHSQ crystal. Theory (DFT) calculations have been worked under solvation model to know the geometrical and electronic structural characters like frontier molecular orbital analysis (FMO), Mulliken population analysis, dipole moment, polarizability, and hyperpolarizability of the crystal. All these results agree that the LAHSQ crystal is appropriate for NLO applications.