A novel BiOBr/rGO photocatalysts for degradation of organic and antibiotic pollutants under visible light irradiation: Tetracycline degradation pathways, kinetics, and mechanism insight.

In this study, the BiOBr/rGO nanocomposite photocatalysts are fabricated by a facile solvothermal method. The BiOBr growth on reduced graphene oxide (rGO) sheet could improve BiOBr's photocatalytic activity by increasing its adsorption ability, surface area, and charge carriers' separation efficiency. The prepared nanocomposites were characterized by XRD, Raman, FESEM, EDS, XPS, and UV-visible DRS. The BiOBr/rGO (BRG) nanocomposites showed improved photocatalytic activity for the photodegradation of Rhodamine B (RhB) dye and Tetracycline (TC) under visible light irradiation. Rhodamine B and tetracycline degradation efficiency were about 96% and 73% within 120 min under visible light irradiation. The PL analysis indicates that BiOBr/rGO nanocomposite exhibited maximum separation efficiency of photoinduced charge carriers. The trapping test confirmed that O2- and h+ are significant active photodegradation species. The GC-MS spectra detected the two plausible transformation routes of tetracycline degradation. The current work presented a low-cost and facile approach for fabricating Bi-based composites.

Effect of Surface Functional Groups on the Electronic Behavior and Optical Spectra of Mn2N Based MXenes.

The extensive applications of MXenes, a novel type of layered materials known for their favorable characteristics, have sparked significant interest. This research focuses on investigating the influence of surface functionalization on the behavior of Mn2NTx (Tx=O2, F2) MXenes monolayers using the "Density functional theory (DFT) based full-potential linearized augmented-plane-wave (FP-LAPW)" method. We elucidate the differences in the physical properties of Mn2NTx through the influence of F and O surface functional groups. We found that O-termination results in half-metallic behavior, whereas the F-termination evolves metallic characteristics within these MXene systems. Similarly, surface termination has effectively influenced their optical absorption efficiency. For instance, Mn2NO2 and Mn2NF2 effectively absorb UV light ~50.15×104 cm-1 and 37.71×104 cm-1, respectively. Additionally, they demonstrated prominent refraction and reflection characteristics, which are comprehensively discussed in the present work. Our predictions offer valuable perspectives into the optical and electronic characteristics of Mn2NTx-based MXenes, presenting the promising potential for implementing them in diverse optoelectronic devices.

Defect engineering for enhanced optical and photocatalytic properties of ZnS nanoparticles synthesized by hydrothermal method.

Defect engineering is a promising method for improving light harvesting in photocatalytic materials like Zinc sulphide (ZnS). By altering the S/Zn molar ratio during hydrothermal processes, Zn and S defects are successfully introduced into the ZnS crystal. The band structures can be modified by adding defects to the crystal structure of ZnS samples. During the treatment process, defects are formed on the surface. XRD and Raman studies are used for the confirmation of the crystallinity and phase formation of the samples. Using an X-ray peak pattern assessment based on the Debye Scherer model, the Williamson-Hall model, and the size strain plot, it was possible to study the influence of crystal defect on the structural characteristics of ZnS nanoparticles. The band gap (Eg) values were estimated using UV-Vis diffuse spectroscopy (UV-Vis DRS) and found that the Eg is reduced from 3.28 to 3.49 eV by altering the S/Zn molar ratio. Photoluminescence study (PL) shows these ZnS nanoparticles emit violet and blue radiations. In keeping with the results of XRD, TEM demonstrated the nanoscale of the prepared samples and exhibited a small agglomeration of homogenous nanoparticles. Scanning electron microscopy (SEM) was used to examine the surface morphology of the ZnS particles. Inductively Coupled Plasma Optical Emission Spectroscopy (ICP-OES) and X-ray photoelectron spectroscopy (XPS) were used to evaluate and validate the elemental composition. XPS results indicate the presence of defects on the prepared ZnS nanoparticles. For the investigation of vacancy-dependent catalytic activity under exposure to visible light, defective ZnS with different quantities of Zn and S voids are used as catalysts. The lowest S/Zn sample, ZnS0.67 and the highest S/Zn sample, ZnS3, show superior photocatalytic activity.

Microwave-assisted synthesis of praseodymium (Pr)-doped ZnS QDs such as nanoparticles for optoelectronic applications.

Praseodymium (Pr)-doped ZnS nanoparticles were synthesized using a low-cost microwave-assisted technique and investigations on their structure, morphology, optical properties, Raman resonance, dielectric properties, and luminescence were conducted. Broad X-ray diffraction peaks suggested the formation of low-dimensional Pr-doped ZnS nanoparticles with a cubic structure that was validated using transmission electron microscopy (TEM)/high-resolution TEM analysis. The energy gaps were identified using diffuse reflectance spectroscopy and it was found that the values varied between 3.54eV and 3.61eV for different samples. Vibrational experiments on Pr-doped ZnS nanoparticles revealed significant Raman modes at ~270 and ~350 cm-1 that were associated with optical phonon modes that are shifted to lower wavenumbers, indicating phonon confinement in the synthesized products. The photoluminescence (PL) spectra of all samples demonstrated that the pure and Pr-doped ZnS nanoparticles were three-level laser active materials. Energy-dispersive X-ray spectroscopy and mapping study confirmed the homogeneous presence of Pr in ZnS. TEM studies showed that the particles were of very small size and in the cubic phase. The samples had high dielectric constant values between 13 and 24 and low loss values, according to the dielectric analysis. With an increase in frequency and a change in the Pr content of ZnS, an intense peak could be seen in the PL spectra at a wavelength of 360 nm, and some other peaks observed corresponded to the transition of Pr3+ . The produced nanoparticles were appropriate for optoelectronic applications due to their short dimension, high energy gap, high dielectric constant, and low loss values.

Growth optimization of single-phase novel colloidal perovskite Cs3Bi2I9 nanocrystals and Cs3Bi2I9@SiO2 core-shell nanocomposites for bio-medical application.

Lead-free halide perovskites have gained attention in recent years as viable materials with more distinctive characteristics than conventional semiconductor materials. Lead-free Cs3Bi2I9 colloidal perovskite nanocrystal is chosen to eliminate its single-phase synthesis difficulty and implement the material in bioimaging applications. Nanostructured Cs3Bi2I9 perovskite composites were coated with a thin coating of SiO2 by an in situ tetraethyl orthosilicate/(3-aminopropyl)trimethoxysilane injection growth method to enhance their stability in aqueous medium and biocompatibility. Single-phase novel Cs3Bi2I9 colloidal perovskite nanocrystal synthesis was successfully developed and optimized by adopting different synthetic conditions with varied experimental parameters. Characterization studies, including X-ray diffractometry and transmission electron microscopy, confirm the hexagonal structure of Cs3Bi2I9 crystals and their cubic morphology. A broad emission peak in the red region was captured for pure and composite perovskite under different excitation wavelengths and was observed using a UV-visible spectrophotometer. Bioimaging of Cs3Bi2I9@SiO2 composites incorporated with L929 cells was conducted using an inverted fluorescence microscope under blue and green excitation. The results obtained from bioimaging studies indicated that the Cs3Bi2I9@SiO2 nanocomposites entered the cell field and exhibited an emission under excitation. The non-toxic behavior of the synthesized Cs3Bi2I9@SiO2 composites was demonstrated using MTT cytotoxicity assay in L929 fibroblast mouse cells, showing better cell compatibility.

Enhanced photocatalytic activities of facile auto-combustion synthesized ZnO nanoparticles for wastewater treatment: An impact of Ni doping.

In the current work, we present the facile one-pot synthesis of 0.0, 0.5, 1.0, 2.0 and 3.0 wt% of Ni doped ZnO nanoparticles (Ni:ZnO NPs) through combustion route at 550 °C. Structural and vibrational studies approve the synthesis of monophasic hexagonal Ni:ZnO NPs. The crystallite size was calculated to be in the range of 36-60 nm for pure and doped samples. The composition of all elements in the final product along with their homogeneity, was approved through EDX/FESEM e-mapping analysis. The morphology and phase confirmation of the prepared samples was investigated through FESEM and TEM/HRTEM analyses. TEM/HRTEM study shows that the size of grains is within the range of 100 nm and grown along the c-axis as the lattice spacing is found ∼2.6005 Å. Diffused reflectance study was used to estimate the energy gap for all samples and found to reduce from 3.287 eV for pure to 3.258 eV for 3.0 wt% Ni doping. From an applications point of view, the photocatalytic performance of Ni:ZnO NPs was studied, and with 3.0 wt% of Ni doping in ZnO the degradation of methylene blue (MB) and tetracycline (TCN) pollutants were found to be remarkably improved.

TiO2-CeO2/g-C3N4 S-scheme heterostructure composite for enhanced photo-degradation and hydrogen evolution performance with combined experimental and DFT study.

The g-C3N4/TiO2 nanocomposites (NCs) are fabricated by optimization of calcination and subsequent hydrothermal technique decorated with CeO2 nanoparticles (NPs) to build the g-C3N4/TiO2-CeO2 hybrid NCs. The chemical and surface characterizations of structural, morphological, elemental composition, optical, photo-degradation, HER performance and the DFT computation has been efficiently analyzed. The g-C3N4/TiO2-CeO2 composite photocatalysts (PCs) exhibit photocatalytic improved performance (∼97 %) for MB aqueous dye related to pristine g-C3N4 and g-C3N4/TiO2 composite PCs. The obtained k value of the g-C3N4/TiO2/CeO2 heterostructure composite PCs has around 0.0262 min-1 and 6.1, 2.6 and 1.5 times higher than to g-C3N4 (0.0043 min-1), g-C3N4/CeO2 (0.0099 min-1) and g-C3N4/TiO2 (0.0180 min-1) PCs respectively. Likewise, the synergistic probable S-scheme charge separation mechanism based on scavengers' tests and other values, which leads to effective separation of photo-excited (e--h+) pairs, whereas high degradation and more H2O molecules have photo-reduction to H2. The H2 evolution reaction (HER) and the electrochemical impedance spectroscopy (EIS) of the as-obtained samples were explored via electrochemical study. This exertion recommends that the rational strategy and building of g-C3N4/TiO2-CeO2 nano-heterostructures were beneficial for developing visible-light-driven recyclable PCs for ecological refinement.

One-spot fabrication and in-vivo toxicity evaluation of core-shell magnetic nanoparticles.

This research, for the first time, report the synthesis of core-shell magnetic nanoparticles (NPs) consisting poly acrylic acid (PAA) coated cobalt ferrite (CF) using a simple co-precipitation route. Nanocrystalline PAA@CF-NPs, particle size of 9.2 nm, exhibited saturation magnetization as 28.9 emu/g, remnant magnetization as 8.37 emu/g, and coercivity as 543 Oe. Keeping biomedical applications into consideration, PAA@CF-NPs were further analysed to evaluate antimicrobial performance against Gram positive (Staphylococcus aureus and Bacillus subtilis) and Gram negative (Pseudomonas aeruginosa and Escherichia coli) bacteria, and biocompatibility with reference to activated splenic cells. The PAA@CF-NPs were viable to the normal splenic cells (up to 1000 µg/ml) and do not affect the ability of fast dividing ability of the cells (activated splenic cells). An optimized dose of PAA@CF-NPs was intramuscularly administrated (100 µg/ml) into Albino mice to evaluate acute toxicity. The results of these studies suggest that injected PAA@CF-NPs do not affect vital organs mainly including liver and kidneys that confirmed the heptic/renal biocompatibility. The outcomes of this research project such developed nano-system for biomedical applications, mainly for magnetically guided drug delivery and image guided therapies development. However, to support the proposed claims, extended in-vivo studies are required to explore bio-distribution, chronic toxicity, and homeostatic conditions.

Raman Spectroscopy Imaging of Exceptional Electronic Properties in Epitaxial Graphene Grown on SiC.

Graphene distinctive electronic and optical properties have sparked intense interest throughout the scientific community bringing innovation and progress to many sectors of academia and industry. Graphene manufacturing has rapidly evolved since its discovery in 2004. The diverse growth methods of graphene have many comparative advantages in terms of size, shape, quality and cost. Specifically, epitaxial graphene is thermally grown on a silicon carbide (SiC) substrate. This type of graphene is unique due to its coexistence with the SiC underneath which makes the process of transferring graphene layers for devices manufacturing simple and robust. Raman analysis is a sensitive technique extensively used to explore nanocarbon material properties. Indeed, this method has been widely used in graphene studies in fundamental research and application fields. We review the principal Raman scattering processes in SiC substrate and demonstrate epitaxial graphene growth. We have identified the Raman bands signature of graphene for different layers number. The method could be readily adopted to characterize structural and exceptional electrical properties for various epitaxial graphene systems. Particularly, the variation of the charge carrier concentration in epitaxial graphene of different shapes and layers number have been precisely imaged. By comparing the intensity ratio of 2D line and G line-"I2D/IG"-the density of charge across the graphene layers could be monitored. The obtained results were compared to previous electrical measurements. The substrate longitudinal optical phonon coupling "LOOPC" modes have also been examined for several epitaxial graphene layers. The LOOPC of the SiC substrate shows a precise map of the density of charge in epitaxial graphene systems for different graphene layers number. Correlations between the density of charge and particular graphene layer shape such as bubbles have been determined. All experimental probes show a high degree of consistency and efficiency. Our combined studies have revealed novel capacitor effect in diverse epitaxial graphene system. The SiC substrate self-compensates the graphene layer charge without any external doping. We have observed a new density of charge at the graphene-substrate interface. The located capacitor effects at epitaxial graphene-substrate interfaces give rise to an unexpected mini gap in graphene band structure.

High-performance visible light photodetectors based on inorganic CZT and InCZT single crystals.

Herein, the optoelectrical investigation of cadmium zinc telluride (CZT) and indium (In) doped CZT (InCZT) single crystals-based photodetectors have been demonstrated. The grown crystals were configured into photodetector devices and recorded the current-voltage (I-V) and current-time (I-t) characteristics under different illumination intensities. It has been observed that the photocurrent generation mechanism in both photodetector devices is dominantly driven by a photogating effect. The CZT photodetector exhibits stable and reversible device performances to 632 nm light, including a promotable responsivity of 0.38 AW-1, a high photoswitch ratio of 152, specific detectivity of 6.30 × 1011 Jones, and fast switching time (rise time of 210 ms and decay time of 150 ms). When doped with In, the responsivity of device increases to 0.50 AW-1, photoswitch ratio decrease to 10, specific detectivity decrease to 1.80 × 1011 Jones, rise time decrease to 140 ms and decay time increase to 200 ms. Moreover, these devices show a very high external quantum efficiency of 200% for CZT and 250% for InCZT. These results demonstrate that the CZT based crystals have great potential for visible light photodetector applications.

Design and characterization of novel polymorphs of single-layered tin-sulfide for direction-dependent thermoelectric applications using first-principles approaches.

Advanced computational approaches have made the design and characterization of novel two-dimensional (2D) materials possible for applications in cutting-edge technologies. In this work, we designed five polymorphs of 2D tin sulfide (namely, α-SnS, ß-SnS, γ-SnS, δ-SnS, and ε-SnS) and explored their potential for thermoelectric applications using density functional theory-based computational approaches. Investigations of the energetic stability showed that the generated monolayers were as stable as parent α-SnS and exhibited cohesive and formation energies comparable to those of other stable 2D materials. These monolayers demonstrated high structural anisotropy (except ß-SnS), which resulted in interesting features in the effective mass of the charge carriers and the subsequent thermoelectric properties. The in-plane anisotropy yielded different effective masses of charge carriers along the 100- and 010-directions. The x- and y-components of the electrical conductivity tensors were accordingly enhanced by the p-type doping and n-type doping, respectively. We estimated the maximum thermoelectric power factors along the x- and y-axes and the corresponding optimal doping levels were recognized; this suggested that the thermoelectric performance of these monolayers along the x-direction can be improved by p-type doping and that along the y-direction can be improved by n-type doping. Moreover, the thermoelectric figures of merit of the SnS monolayers approached a benchmark value of unity at room temperature. Our results suggested that these novel polymorphs of 2D SnS are promising materials for applications in direction-dependent thermoelectric devices. The present study can provide valuable guidance for generating low-cost and non-toxic polymorphs of other layered-structure materials.

A facile synthesis of Au-nanoparticles decorated PbI2 single crystalline nanosheets for optoelectronic device applications.

This research communication presents a rapid and facile microwave-assisted synthesis of single crystalline nanosheets (SCNSs) of hexagonal lead iodide (PbI2) decorated with Au nanoparticles, a potential optoelectronics material. Homogeneous low dimensional AuNP decoration in PbI2 resulted in a new absorption band at ~604 nm and a shift in band gap from 3.23 to 3.00 eV. The significant enhancement of photoluminescent (PL) intensity observed in the AuNP-PbI2 SCNSs is attributed to the coupling of the localized surface plasmon resonanzce of AuNP leading to improved excitation and emission rates of PbI2-SCNSs in the region of the localized electromagnetic field. The Au-PbI2 SCNSs display a compelling increment in photoconductivity, and its fabricated photodetector showed a stable and switchable photo-response. Due to ease of synthesis and enhanced photoconductivity along with appealing PL features, Au-PbI2 SCNS has the potential to be used as a material of choice when fabricating an optoelectronic devices of high performance.

Author Correction: Tailoring the structural, morphological, optical and dielectric properties of lead iodide through Nd3+ doping.

A correction to this article has been published and is linked from the HTML and PDF versions of this paper. The error has been fixed in the paper.

Tailoring the structural, morphological, optical and dielectric properties of lead iodide through Nd3+ doping.

Hexagonal single crystal nanosheets of Nd3+ doped PbI2 were effortlessly synthesized via microwave-assisted technique under a power of 700 W and in a duration of 15 minutes with a homogeneous morphology. X-ray diffraction, energy dispersive X-ray spectroscope, scanning electron microscope, FT-Raman, UV-Visible, photoluminescence and dielectric measurement were employed to study the product. High purity, single phase and presence of Nd3+ doping was confirmed. SEM study confirm the formation of nanorods and single crystal nanosheets of very few nanometers in size. Robust vibrational analysis has been carried out and the observed bands are assigned to the vibration modes of E21, A11, A12, 2E21 and 2E11, respectively. These bands are red-shifted when compare to the corresponding bulk values which indicate relaxed nanostructure formation and occurrence of confinement effect. The thickness of the synthesized single crystal nanosheets are found to be in the range of ~20 to 30 nm. The energy band gap was calculated and found to be 3.35, 3.34, 3.42 and 3.39 eV for pure, 1, 3 and 5% Nd3+ doped lead iodide, respectively. The clear blue luminescence has been observed at 440 nm and 466 nm when excited at 250 nm and 280 nm respectively. Dielectric and ac electrical conductivity was also measured and discussed.

An experimental and theoretical study on a novel donor-π-acceptor bridge type 2, 4, 5-trimethoxy-4'-chlorochalcone for optoelectronic applications: A dual approach.

In this article the authors aim is to investigate and analyze the various key parameters of an organic D-π-A type novel nonlinear optical material 2, 4, 5-trimethoxy-4'-chlorochalcone (2,4,5TMCC) through experimental and quantum chemical studies. The Claisen-Schmidt condensation reaction mechanism was applied to synthesize the 2,4,5TMCC compound and its single crystal was grown by a slow evaporation solution growth (low cost) technique. The crystal structure was confirmed by powder X-ray diffraction analysis. The robust vibrational study has been done using FT-IR and FT-Raman spectra and its NLO activity was discussed. The factor group analysis was also performed. The optical absorption spectrum was recorded and the band gap was calculated to be 2.8eV. In photoluminescence spectrum, an intense emission band at ~540nm has been observed which shows that the grown crystals can be used in green organic light emitting diodes and laser applications. To achieve the stable ground state molecular geometry of 2,4,5TMCC, the computational techniques were applied at different levels of theory using 6-31G* basis set. The calculated geometrical parameters and vibrational spectra are found to be in good agreement with the experimental results. To probe the optical properties of the title compound the time dependent density functional theory was applied. The excitation wavelength was observed at ~398.63nm calculated at B3LYP/6-31G* level of theory and found close to experimental value (i.e. 396nm). The static first hyperpolarizability value is found to be 136 times higher than prototype urea molecule. Additionally, the molecular level approach was attained as HOMO-LUMO gap and electrostatic potential maps. The DSC study reveals that the titled material is stable up to 149°C. The photophysical and nonlinear optical properties suggest that the titled material could be a better choice for the fabrication of optoelectronic devices.

Facile microwave-assisted synthesis of Te-doped hydroxyapatite nanorods and nanosheets and their characterizations for bone cement applications.

In this work, the authors have fabricated the nanorods and nanosheets of pure and Te-doped HAp with different Te concentrations (0.04, 0.08, 0.16, 0.24wt%) by microwave-assisted technique at low temperature. The crystallite size, degree of crystallinity and lattice parameters are calculated. FE-SEM study confirms that the fabricated nanostructures are nanorods of diameter about 10nm in undoped and at low concentration of Te doping. However, at and higher concentration, it becomes nanosheets of about 5nm thickness. X-ray diffraction, FT-IR and FT-Raman studies shows that the prepared products are of HAp and Te has been successfully incorporated. From EDX the Ca/P molar ratio of the pure HAp is about 1.740, while this ratio for 0.04, 0.08, 0.16, 0.24 wt% Te doped is about 1.53, 1.678, 1.724, 1.792, respectively. Crystallite size was found to be increased with Te doping from 15nm to 62nm. The value of dielectric constant is found to be enhanced at higher concentrations of Te. The values of linear absorption coefficient were also determined and show that the prepared material with Te doping is more absorbable than pure and will be highly applicable in radiation detection applications. Furthermore, the antimicrobial potential of pure and Te doped HAp was examined against some Gram- negative and positive bacteria and fungi by agar disk diffusion method. The results demonstrated that the antimicrobial activity of Te doped HAp is stronger than that of pure HAp where it exhibited the highest activity against Bacillus subtilis>Candida albicans>Shigella dysenteriae.

The impact of position and number of methoxy group(s) to tune the nonlinear optical properties of chalcone derivatives: a dual substitution strategy.

Using the state-of-art computational techniques, we limelight a structure-property relationship for the position and number of methoxy group(s) to tune the optical and nonlinear optical (NLO) properties (first hyperpolarizability) of chalcone derivatives. Based on our previously synthesized chalcones [system 1 ((E)-1-(2,5-dimethylthiophen-3-yl)-3-(2-methoxyphenyl)prop-2-en-1-one and system 4 (E)-1-(2,5-dimethylthiophen-3-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one)], we systematically design several novel derivatives with tuned optical and NLO properties. For instance, the rotation of methoxy group substitutions at three different possible ortho, meta, and para positions on phenyl ring show significant changes in NLO properties of these chalcones derivatives. The system 3 has shown ß tot amplitude of 1776 a.u. with terminal 4-methoxyphenyl group (para-methoxy substitution), which is ~2.2 and 2.4 times larger than that of ortho- and meta-methoxyphenyl systems 1 and 2, respectively. Additionally, systems 3a and 4a, which are cyano derivatives of the systems 3 and 4 show significantly large ß tot amplitudes of 3280 and 4388 a.u., respectively, which are about 3 and 4 times larger than that of para-nitro aniline (PNA) molecule (a typical donor-acceptor molecule) at the same LC-wPBE/6-311G** level of theory. The origin of larger ß tot amplitudes has been traced in lower transition energies and higher oscillator strengths for crucial transitions of designed derives. Thus, our investigation reveals that the chalcones derivatives with para-methoxyphenyl groups possess reasonably large amplitudes of their first hyperpolarizability and good optical transparency (3.0-4.7 eV), which can make them attractive candidates for nonlinear optical applications.

First principal studies of spectroscopic (IR and Raman, UV-visible), molecular structure, linear and nonlinear optical properties of L-arginine p-nitrobenzoate monohydrate (LANB): A new non-centrosymmetric material.

In current work, the authors have been applied the density functional theory (DFT) using B3LYP and CAM-B3LYP exchange-correlation functional with 6-31G(∗) basis set on l-arginine p-nitrobenzoate monohydrate (LANB) molecule for the first time to optimize its geometry and study the spectroscopic, electronic structure, nonlinear optical properties. Vibrational modes were found in good agreement with experimental reports. The calculated UV spectra by B3LYP/6-31G(∗) and CAM-B3LYP/6-31G(∗) level of theory shows an electronic transition at ∼268 nm (4.63 eV) and 264 nm (4.70 eV) respectively. To explain the charge interaction taking place within the molecule highest occupied molecular orbital and lowest unoccupied molecular orbital were analyzed and their calculated energy gap was found to be 4.3eV with an oscillatory strength 0.3796 at B3LYP/6-31G(∗) level of theory. The dipole moment (µtot), average and anisotropy of polarizability (αtot, Δα) and static and total first hyperpolarizability (ß0, ßtot) values were calculated. The value of µtot and ßtot are found to be 4.124D and 1.630 × 10(-30) esu and 4.127D and 1.133 × 10(-30) esu using B3LYP/6-31G(∗) and CAM-B3LYP/6-31G(∗) functional respectively. The value of ßtot is >4 and >3 times higher than prototype urea molecule calculated at both level of theory, respectively. The molecular electrostatic potential (MEP), frontier molecular orbital's (FMOs), global reactivity descriptors and thermodynamic properties are also calculated and discussed. The properties of LANB calculated at B3LYP are in good correlation with experimental than the CAM-B3LYP level of theory. The obtained results show that LANB molecule can be treated as a good candidate for nonlinear optical devices.

Experimental and density functional theory (DFT): a dual approach to study the various important properties of monohydrated l-proline cadmium chloride for nonlinear optical applications.

In the current work we have applied the experimental and quantum chemical techniques to study the electro-optical and nonlinear optical properties of l-proline cadmium chloride monohydrate (LPCCM). Synthesis and good quality single crystals of LPCCM were grown (size=20mm×12mm×10mm). Crystal structure was confirmed by powder X-ray diffraction study. The calculated FT-IR and FT-Raman frequencies were analyzed. Detailed optical studies were carried out and various optical parameters are calculated. Using density functional theory, molecular geometry of LPCCM was optimized within framework of B3LYP/6-31G(∗). The calculated HOMO-LUMO energy gap of 5.484eV and transition energy of 5.565eV has been found in semi-quantitative agreement with experimental results. The value of dipole moment and first hyperpolarizability of LPCCM are found to be 2 and 6 times respectively, higher than that of urea. The obtained results reveal that the titled compound is a good candidate for nonlinear applications having an excellent transparency trade-off value.

A dual approach to study the electro-optical properties of a noncentrosymmetric L-asparagine monohydrate.

In this work we reports the experimental and theoretical investigation on an organic noncentrosymmetric monohydrated L-asparagine (LAM) molecule. LAM single crystals were grown in specially designed beaker for the first time. Structural confirmation was done by identifying the vibrational modes using IR and FT-Raman spectroscopic studies. The ultra violet-visible-near infrared absorbance, diffuse reflectance spectra were recorded in the spectral range 190-2500 nm. The optical transparency was calculated and found to be ∼80%. Its optical band gap was calculated found to be ∼5.100 eV. Density functional theory (DFT) was employed to optimize the molecular geometry of LAM using B3LYP/6-31G(∗) basis set of theory. The HOMO-LUMO energy gap of 6.047 eV and transition energy of 176 nm (f0=0.024) have been found in semi-quantitative agreement with our experimental results. The dipole moment, polarizability and first hyperpolarizability were calculated at the same level of theory. The obtained results reveals that the titled compound can be a decent contender for nonlinear applications.