Violet Emission Research Articles

Synthesis, Optical, Electrical, Fluorescence, Dielectric, Thermal, and Mechanical Characterization of 3-Aminopyridine (Scaffold in Drugs) Single Crystal

Objectives: To screen the optical, electrical, fluorescence, dielectric, thermal, and mechanical behavior of the 3-aminopyridine single crystal for its suitability in optoelectronic applications. Methods: A good single crystal of 3-aminopyridine (3-AP) was grown by the slow evaporation method. Findings: The lattice parameters of the grown crystal were determined using a single crystal X-ray diffractometer as, a = 6.184 (4) Å, b = 15.350 (6) Å, c = 5.361 (7) Å and the required functional groups C-N, NH2 bonds of 3-AP were recognized by the FTIR studies. The grown crystal was screened using the UV-Vis-NIR spectrum to understand the transmission and absorption character of the crystal. The various optical constants such as absorption coefficient, optical conductivity, and electrical conductivity of the crystal have been determined from the UV-Vis transmission plot. The lower cut-off wavelength of the 3-AP crystal was observed at 250 nm. The band gap of the grown crystal is found to be 4.5 eV. The emission property of the crystal was studied using fluorescence spectra. Violet, blue, and red emissions are observed from the fluorescence spectra. Thermal screening of the 3-AP crystal was performed using TGA and DTA. The 3-AP crystal remains stable up to 220 ºC and then the crystal begins to decompose up to 260 ºC due to the loss of the -NH2 group of the 3-aminopyridine. The Vickers hardness test revealed the nature of the material as soft type with Meyer’s index (n) of 2. The electronic polarization behavior of the crystal was examined using the dielectric study. Novelty: The lower cut-off wavelength of 250 nm, wide band gap of 4.5 eV, excellent transparency in the entire visible and near-infrared region, violet, blue, and red emission by the material are the distinguishing and mandatory features for optoelectronic applications. These features are good as compared to the 3-AP derivatives reported earlier. Keywords: Unit cell, Absorption, Emission, Conductivity, Strength, Loss

Self-reducing induced Eu2+/Eu3+ dual-emitting glasses for anti-counterfeiting and optical thermometry

Eu3+/Eu2+ co-doped glasses possess extensive application potential in diverse fields, including light-emitting diodes and sensors, due to their distinctive luminescent characteristics. To date, numerous strategies have been devised to facilitate the coexistence of Eu3+ and Eu2+ in materials. Among them, adjusting the composition of the glass matrix stands out as a straightforward and reproducible approach. Herein, a series of Eu2+/Eu3+ co-doped borosilicate aluminate glasses were successfully synthesized via a high-temperature melting method. By elevating the ratios of B2O3/MgO and Al2O3/BaO in the matrix, a remarkable self-reduction of Eu3+ in ambient air was achieved because of the structural weakness and lower optical basicity for the designed glass matrix. The reduction of Eu3+ is also related to the formation of EuZn• and VΖn′′ defects. Furthermore, by fine-tuning the melting duration and Eu content, we achieved comparable violet and red emission intensities for both Eu2+ and Eu3+ ions. Under UV irradiation with various wavelengths, anti-counterfeiting patterns fabricated from glass powder exhibited precise and pronounced color changes. Notably, the emission intensity ratio of Eu2+/Eu3+ exhibited a consistent decrease as temperature increased, enabling precise temperature determination with exceptional absolute sensitivity (1.22 % K−1) producibility, and discrimination. These findings hold significant implications for the design of Eu3+/Eu2+ co-doped inorganic multifunctional glasses.

Enhancement of mechanical and ferromagnetic properties of Cd0.4Mn0.6XO nanocomposites (X=ZnO, SnO, CuO, Al2O3, Fe2O3, CoO, NiO)

Structural, mechanical and ferromagnetic characteristics of hydrothermally synthesized Cd0.4Mn0.6XO nanocomposites were investigated. The characterization of Cd0.4Mn0.6XO was accomplished using XRD, TEM, FTIR, photoluminescence and VSM techniques. The XRD showed the formation of monoclinic Cd2Mn3O8 alongside other phases. The crystallite size has no systematic trend against the valence state of ions. The particle size has minimum value (9.75 nm) for ZnO, and maximum values of 31.39 nm and 35.61 nm were observed for Al2O3 and Fe2O3, respectively. Similarly, typical enhancements are achieved for the mechanical and ferromagnetic parameters, e.g. they are increased when ZnO is replaced by Al2O3 and significantly enhanced by Fe2O3. In contrast, they were reduced by the other X, but they are still higher than ZnO. The photoluminescence of Cd0.4Mn0.6XO shows violet, blue, green, and orange emissions. The reported results indicate a strong correlation between the mechanical and ferromagnetic properties of nanocomposites against the particle/crystallite sizes and valence state.

Synthesis, Structure, Photoluminescence, and Optical Properties of (Co/B) Co‐Doped ZnO Nanoparticles

AbstractCo/B co‐doped ZnO nanoparticles, denoted as Zn0.95‐xBxCo0.05O, are synthesized using the sol–gel method to explore the effects of the defects on optical properties. The stoichiometry is adjusted by varying the doping levels (x = 0.00, 0.01, 0.02, 0.03, 0.04, and 0.05). X‐ray diffraction is employed to analyze the structural characteristics of all Co/B co‐doped ZnO nanoparticles, confirming the presence of a hexagonal Wurtzite structure by assessing the c/a ratios. To investigate structural defects, photoluminescence properties are measured using the Fluorescence Spectrophotometer, revealing violet, blue, green, and red emissions. With the doped of boron (B), a shift from green emission to blue emission occurs, indicating a transformation of singly charged oxygen vacancies (VO+) to VZn vacancies. Fourier Transform Infrared (FTIR) spectra (4000–400 cm−1) are acquired using the Perkin Elmer Spectrum Two FTIR‐ATR spectrophotometer. The surface morphology, crystallite size, and nanoparticle shapes are characterized through Transmission Electron Microscope (TEM) analysis. Elemental compositions are determined using Electron Dispersive Spectroscopy (EDAX). The Shimadzu 2600 UV‐Spectrophotometer is used to examine optical characteristics. The samples' energy band gaps are calculated, and the impact of dopant elements on these optical characteristics is examined. Five different models are used to compute the refractive index.

Indirect-to-direct bandgap transition in GaP semiconductors through quantum shell formation on ZnS nanocrystals

Although GaP, a III-V compound semiconductor, has been extensively utilized in the optoelectronic industry for decades as a traditional material, the inherent indirect bandgap nature of GaP limits its efficiency. Here, we demonstrate an indirect-to-direct bandgap transition of GaP through the formation of quantum shells on the surface of ZnS nanocrystals. The ZnS/GaP quantum shell with a reverse-type I heterojunction, consisting of a monolayer-thin GaP shell grown atop a ZnS core, exhibits a record-high photoluminescence quantum yield of 45.4% in the violet emission range (wavelength = 409 nm), validating its direct bandgap nature. Density functional theory calculations further reveal that ZnS nanocrystals, as the growth platform for GaP quantum shells, play a crucial role in the direct bandgap formation through hybridization of electronic states with GaP. These findings suggest potential for achieving direct bandgaps in compounds that are constrained by their inherent indirect energy gaps, offering a strategy for tailoring energy structures to significantly improve efficiencies in optoelectronics and photovoltaics.

Influence of chromium concentration on the structural, optical, magnetical, and thermal properties of ZnS nanocrystals

Pure ZnS and Zn1-xCrxS nanoparticles were successfully prepared using the coprecipitation method, where x represents the concentration (x = 0.00, 0.10, and 0.05). There are many analytical methods used, such as X-ray diffraction (XRD), scanning electron microscopy (SEM), and Spectroscopy of energy dispersive (EDS). The magnetism structure of the catalysts was investigated using spectrophotometry (VSM), thermogravimetric analysis (TGA), and differential thermal analysis (DTA). X-ray diffraction studies determine the nanocrystal arrangement and size of microcrystals. As seen in SEM analysis, the particles are agglomerated. The coordination of sulfur ions around zinc ions was examined using FTIR analysis. The energy band gap of the Cr-doped sample increases. Photoluminescence spectroscopy showed that the violet emission around 424 nm could be attributed to the excitation process of electrons from the low energy of the conduction band to the valence band of sulfur intermediate atoms. The front amplitude of doped ZnS nanocrystals remains constant regardless of the amount of Cr present. The results show that the ZnS nanocrystals were replaced by dilute Cr3+ ions. Cr-doped ZnS exhibits diamagnetic properties under hightemperature conditions. The results show that these materials are improved by the Cr doping process, making them suitable for many applications.

The Thermal Stability and Photoluminescence of ZnSeO3 Nanocrystals Chemically Synthesized into SiO2/Si Track Templates

We report the effect of high-temperature treatment on the structure and photoluminescence of zinc selenite nanocrystals (ZnSeO3) deposited into SiO2/Si track templates. The templates were formed via irradiation with Xe ions (200 MeV, 108 ions/cm2) followed by etching in HF solution. ZnSeO3 nanocrystals were obtained via chemical deposition from the aqueous solution of ZnCl2 and SeO2 as Zn-, Se- and O-precursors. To estimate the thermal stability of the deposited precipitates, heat treatment was carried out at 800 and 1000 °C for 60 min in a vacuum environment. Scanning electron microscopy (SEM), X-ray diffractometry (XRD), photoluminescence (PL) spectroscopy, and electrical measurements were used for the characterization of ZnSeO3/SiO2nanoporous/Si nanocomposites. Thermal treatment of the synthesized nanocomposites resulted in structural transformations with the formation of ZnSe and ZnO phases while the content of the ZnSeO3 phase decreased. For the as-deposited and annealed precipitates, an emission in the range of (400 to 600) nm was observed. PL spectra were approximated by four Gaussian curves with maxima at ~550 nm (2.2 eV), 488 nm (2.54 eV), ~440 nm (2.82 eV), and 410 nm (3.03 eV). Annealing resulted in a decrease in PL intensity that was possibly due to the weight loss of the deposited substance during high-temperature treatment. The redistribution of maxima intensities after annealing was also observed with an increase in blue and violet emissions. The origin of the observed PL is discussed. The I–V curve analysis revealed an electronic type of conductivity for the ZnSeO3(NCs)/SiO2nanoporous/Si structure. The values of the specific conductivity were calculated within the percolation model. The sample annealed at 800 °C showed the highest specific conductivity of 8.5 × 10−6 Ohm−1·cm−1.

Full-color biomass carbon dots for high-level information encryption and multi-color light emitting diode applications.

Six biomass carbon dots (BCDs) with adjustable emission from 450 to 680nm under a single wavelength excitation were successfully synthesized from spinach via solvent control strategy. The obtained BCDs show blue, green, yellow, violet, pink, and red emission with high photoluminescence quantum yield (PLQY = 12.68 ~ 30.77%). Detailed characterizations disclose that the tunable-emission mechanism is caused by the synergistic effect of carbon conjugate and surface oxidation degree. Meanwhile, full-color photoluminescence BCDs/PVP powder and BCDs/PVP/PVA films were fabricated by utilizing the prepared BCDs combined with polyvinylpyrrolidone (PVP) and polyvinyl alcohol (PVA), respectively, which presented excellent high-level information encryption application. Importantly, multi-color and white light-emitting diode (LED) with Commission Internationale de L' Eclairage (CIE) of blue (0.25, 0.29); green (0.25, 0.31); yellow (0.42, 0.45); red (0.52, 0.31); and white (0.32, 0.31) were achieved by only using our prepared BCDs. This work provides a valuable strategy of preparing multi-color BCDs using readily available biomass materials and paves a way for high-level information encryption and LED applications.

Investigation of diodic behavior in p-NiO/n-SnO2 bilayer heterojunctions fabricated via DC magnetron reactive sputtering

Tin oxide (SnOx) thin films at varying oxygen flow rates and Nickel oxide (NiO) thin films were deposited by reactive dc magnetron sputtering on glass substrates. Structural, chemical, morphological, optical and electrical properties of the deposited films were studied. XRD studies confirmed that the deposited films were polycrystalline in nature. SnOx thin films have shown two phases such as SnO and SnO2. AFM and SEM were used to analyse the morphology of the films and EDS confirmed the presence of Sn and Ni in the respective films. The examination of the x-ray photoelectron spectrum showed that the sputtered SnOx films contain both Sn2+ and Sn4+ oxidation states and NiO films contain Ni+2 and Ni+3 oxidation states. Photoluminescence study shows strong violet and weak red emission peaks for SnOx films and NiO showed strong emission peaks in the orange-red region. The optical results demonstrate that the films were transparent. The bandgap of SnOx and NiO samples were ∼3.3 eV and − 3.42 eV, respectively. Further we constructed a p-NiO/n-SnO2 heterojunction diode and its electrical characteristics were thoroughly assessed. Using dark current–voltage measurements, electrical characteristics such saturation current, ideality factor and barrier height were determined. The increase in oxygen flow rate led to reduction in the rectification of the devices. Our findings support the creation of high-performance metal oxide heterojunction for optoelectronic devices.

Ultraviolet photon upconversion in Er–SiAlON under 1550 nm excitation

SiAlON ceramics are well known for their exceptional mechanical, thermal, and chemical stability, making them ideal for demanding industrial applications such as cutting tools, equipment for molten metal handling, extrusion molds, gas turbine engines, etc. Despite these applications, the potential for photonic applications such as photon upconversion (UC) in SiAlON ceramics remains less explored. This report demonstrates broad spectral photon UC properties in Er-doped SiAlON (Er–SiAlON) ceramics, covering the ultraviolet (UV) to near-infrared (NIR) range upon 1550 nm excitation. The Er–SiAlON ceramic was synthesized by hot press sintering. X-ray diffraction (XRD), transmission electron microscopy (TEM) and elemental mapping results confirmed the stabilization of the α-SiAlON phase by Er3+ ions. Optical spectra showed distinct transitions of Er³⁺ ions and high transparency of over 70 % in the mid-IR range for the sample thickness of 0.49 mm. Under 1550 nm excitation, UC emission spectra revealed UV, violet, blue, green, red, and NIR emissions. The Er³⁺ ions exhibited self-sensitization, acting both as sensitizers and activators for the UC luminescence. Decay curve analysis showed long excited state lifetimes, with ground state absorption (GSA), excited state absorption (ESA), and energy transfer UC (ETU) processes facilitating multi-photon absorption and diverse spectral emissions. Given the inherent mechanical properties of SiAlON ceramics, these findings highlight the potential of Er–SiAlON ceramics for advanced UC photonic devices operating in high-temperature and harsh environments.

Building New Structural Distortion Descriptors through Pressure Engineering toward Enhanced Violet Emission in 2D Hybrid Perovskite

AbstractBuilding an explicit structure‐property relationship for two‐dimensional (2D) hybrid perovskites is critical to guide the synthesis of highly luminescent materials. However, traditional studies are limited to the deviation of individual intra‐octahedron, which fails to well reflect collective lattice distortion. Here, a set of new structural distortion descriptors associated with inter‐octahedra is introduced for 2D perovskite (C7H10N)2PbBr4, that is,(PMA)2PbBr4 through pressure engineering. An experimental conclusion is reached that adjacent Pb displacement, as the inter‐octahedron distortion, is an effective parameter in determining the structural distortion and emission behavior of (PMA)2PbBr4 under high pressure. Under high pressure, 2D perovskite (PMA)2PbBr4 exhibits two emission behaviors, free excitons (FEs) emission and self‐trapped excitons (STEs) emission. Different types of four‐Pb‐shaped quadrilateral correspond to different emissions: square‐type (only FEs emission), parallelogram‐type (coexistence of FEs emission and STEs emission), kite‐type (only STEs emission). Moreover, an enhanced violet emission at ≈431 nm is achieved under a mild pressure of 1.0 GPa, which is a crucial light source of medical sterilization. The underlying structure‐property relationship is clarified fundamentally deepens the photophysical mechanism of (PMA)2PbBr4, thus facilitating the design of high‐efficiency perovskite luminophores.

Diisopropylammonium hydrogen squarate: Synthesis and comprehensive analysis of non-linear optical co-crystal using X-ray, Hirshfeld, mechanical, optical and DFT methods

This research successfully synthesized a single co-crystal of diisopropylammonium hydrogen squarate using prolonged vaporization for crystal growth. Single-crystal X-ray spectrometry confirmed its monoclinic structure, and morphological predictions were made. UV–visible spectroscopy revealed its optical transmittance with a direct optical energy band gap of 3.45 eV. Photoluminescence studies showed a strong violet emission at 402 nm when excited by a 260 nm source. Microhardness study examined the crystal's mechanical attributes portraying the normal indentation size effect followed by a qualitative overview of half-penny crack dynamics. FTIR study aided in the discernment of varied vibrational modes with NH stretching being observed at 3078 cm−1. Thermal examination further revealed the crystal's stability up till 244 °C. Proton and carbon-13 NMR spectra were analyzed to verify the presence of functional groups and the overall molecular integrity. Intermolecular interactions were analyzed using Hirshfeld surface and fingerprint mapping. The Z-scan technique demonstrated the crystal's applicative potential in its third harmonic generation capability. Theoretical calculations with Density Functional Theory (DFT) supported the experimental findings, offering insights into optimized geometries, frontier molecular orbitals, natural population and bond orbital distributions, hyperpolarizability, molecular electrostatic potentials, IR vibrational modes, and UV absorbance profiles.

Electrochemical, magnetic and heterostructure of Y-SnO2-CdO nanocomposite for multi-functional applications

We prepared the novel materials of Y-doped SnO2-CdO nanocomposite, Y-SnO2 and CdO nanoparticles by a facile chemical technique. Structural, crystallite size and lattice parameters are investigated by XRD spectrometer. The morphologies show highly aggregated due to tiny particles of Y3+, Sn4+ and Cd2+ were present in nanocomposite were analyzed by HR-TEM. The presence of a functional group of elements was identified by FT – IR spectrometer. The X-ray photoelectron spectroscopy (XPS) is used to analyze the ionization state of elements, composition and purity of the nanocomposite. Optical properties such as lower absorption edge, widened band gap and particle size were studied by UV – visible spectrometer and Photo luminescence (PL) was used to determine the violet emission of nanocomposite. At room temperature, ferromagnetism was obtained in the nanocomposite was studied by VSM. From Cyclic-Voltammetry (CV), the nanocomposite has behave as pseudocapacitance that occurs in the potential range between – 0.7 V to 0.5 V. Electrochemical impedance spectroscopy (EIS) was investigated for impedance, dielectric, electric modules and a.c conductivity of nanocomposite. Because of its optical, magnetic, and electrochemical characteristics, the Y-SnO2-CdO nanocomposite is therefore ideally suited for a variety of possible multifunctional applications.

Impact of doping on the Bridgman grown organic stilbene single crystal for third order NLO applications

Transparent 1, 3, 5-Triphenylbenzene doped Stilbene (TBS) single crystal was successfully grown by employing the Bridgman technique. SCXRD studies found crystallographic parameters, which reveal that the TBS single crystal has crystallized in a monoclinic crystal structure with the space group of P21/C. The identification of the functional groups in the TBS crystal was accomplished through the FTIR analysis. The UV–Vis spectral data shows that the TBS crystal exhibits minimal absorption across the visible spectrum, with a lower cutoff wavelength of 365 nm. The violet emission is observed at 380 and 405 nm in the fluorescence analysis. Additionally, the crystal's high quality was confirmed by a full width at half maximum value of 123 arcsec in the prominent rocking curve peak. Third-order nonlinear optical susceptibility χ(3) was determined to be 4.26 × 10−6 esu using the Z-scan technique. These are exciting findings that highlight the TBS crystal's suitability for various applications, including scintillation and optoelectronic device fabrication.

Diatom Biosilica Functionalised with Metabolically Deposited Cerium Oxide Nanoparticles.

This study introduces a novel approach to synthesising a three-dimensional (3D) micro-nanostructured amorphous biosilica. The biosilica is coated with cerium oxide nanoparticles obtained from laboratory-grown unicellular photosynthetic algae (diatoms) doped metabolically with cerium. This unique method utilises the ability of diatom cells to absorb cerium metabolically and deposit it on their silica exoskeleton as cerium oxide nanoparticles. The resulting composite (Ce-DBioSiO2) combines the unique structural and photonic properties of diatom biosilica (DBioSiO2) with the functionality of immobilised CeO2 nanoparticles. The kinetics of the cerium metabolic insertion by diatom cells and the physicochemical properties of the obtained composites were thoroughly investigated. The resulting Ce-DBioSiO2 composite exhibits intense Stokes fluorescence in the violet-blue region under ultraviolet (UV) irradiation and anti-Stokes intense violet and faint green emissions under the 800 nm near-infrared excitation with a xenon lamp at room temperature in an ambient atmosphere.

Crystal Structure, Luminescence and Electrical Conductivity of Pure and Mg2+-Doped β-Ga2O3-In2O3 Solid Solutions Synthesized in Oxygen or Argon Atmospheres.

Undoped and Mg2+-doped β-Ga2O3-20% In2O3 solid solution microcrystalline samples were synthesized using the high-temperature solid-state chemical reaction method to investigate the influence of native defects on structural, luminescent, and electrical properties. The synthesis process involved varying the oxygen partial pressure by synthesizing samples in either an oxygen or argon atmosphere. X-ray diffraction (XRD) analysis confirmed the monoclinic structure of the samples with the lattice parameters and unit cell volume fitting well to the general trends of the (Ga1-xInx)2O3 solid solution series. Broad emission spectra ranging from 1.5 to 3.5 eV were registered for all samples. Luminescence spectra showed violet, blue, and green emission elementary bands. The luminescence intensity was found to vary depending on the synthesis atmosphere. An argon synthesis atmosphere leads to increasing violet luminescence and decreasing green luminescence. Intense bands at about 4.5 and 5.0 eV and a low-intensity band at 3.3 eV are presented in the excitation spectra. The electrical conductivity of the samples was also determined depending on the synthesis atmosphere. The high-resistance samples obtained in an oxygen atmosphere exhibited activation energy of around 0.98 eV. Samples synthesized in an argon atmosphere demonstrated several orders of magnitude higher conductivity with an activation energy of 0.15 eV. The results suggest that the synthesis atmosphere is crucial in determining the luminescent and electrical properties of undoped β-Ga2O3-In2O3 solid solution samples, offering the potential for various optoelectronic applications.

Cryogenic to high temperature measurements in gas flows by femtosecond laser-induced CN luminescence

Temperature is a crucial parameter of gas flow fields. Here, we present a novel thermometry technique for gas flow based on femtosecond laser-induced cyano (CN) luminescence. Specifically, a femtosecond laser with a central wavelength of 267 nm is used to induce CN violet emissions in a nitrogen flow seeded with a trace amount of methane. The spectral peak of CN B2Σ+- X2Σ+ (0,0) transitions shift to longer wavelengths with increasing temperatures, and the concentration of methane does not influence this spectral shift. The calibration curve of the spectral peak position and the temperature ranging from 93 to 1028 K is obtained through the experiment, and the curve exhibits a nearly linear trend in the low-temperature regime, and an uncertainty of 3.6 % at 173 K is obtained. The technique's wide temperature measurement capability makes it suitable for gas flow temperature measurements, particularly in environments with significant temperature variations, such as wind tunnels.

Crystal Growth, Optical, Thermal, DFT and Z‐Scan Studies of Imidazolium Hydrogen Fumarate Crystal for Nonlinear Optical Applications

AbstractOrganic imidazolium hydrogen fumarate (IHF) crystals are grown using the slow evaporation method. The IHF has triclinic crystal structure. The 1H NMR spectrum has five chemical shifts for the IHF crystal. The band at 3155 cm−1 in IR occurs due to the presence of O─H stretching vibration of the IHF molecule. The bandgap value of the IHF crystal is determined to be 4.6 eV. The intense violet emission band is noted at 361 nm. The IHF crystal has thermal stability value of 179 °C. Hirshfeld surface is used to find out the different intermolecular interactions of the IHF crystal. The HOMO–LUMO energy gap is determined to be 4.70 eV. The hydrogen atoms have positive potential in the MEP analysis. The high stabilization energy of 56.81 kcal mol−1 is noticed for π*(C1─N7) → π*(C2─C3) interaction. The third‐order NLO susceptibility (χ(3)) of the IHF is 2.08934 × 10−9 esu.

Experimental and theoretical interpretations of structural, optical, mechanical and thermal properties of 2-aminopyridinium phthalate single crystals

Nonlinear optical good quality single crystals of 2-aminopyridinium phthalate single crystals are synthesized by solution growth technique. Structural parameters are elucidated by Single Crystal X-ray diffraction method which reveals that the material crystallizes in non-centrosymmetric crystalline framework. Vibrational assignments are interpreted by Fourier Transform Infrared spectral analysis. The thermal, mechanical and laser stability are explored by TG/DTA, microhardness and Laser Damage threshold analysis. The material has good emission nature in the violet emission region. The linear optical properties are elucidated with the help of UV–visible spectral analysis. The intermolecular charge transfer interactions are analyzed by HOMO-LUMO and MESP maps by using Gaussian ’09 software program. The second harmonic generation efficiency of the synthesized material are predicted by Kurtz Perry powder technique.

Optical, electrical and thermal investigations on brucinium di-hydrogen citrate tri-hydrate single crystal: An optimistic tool for microelectronics, OPO and OLED applications

Highly capable nonlinear optical brucinium di-hydrogen citrate tri-hydrate (BDHCTH) single crystal under organic material category has been grown-up successfully by slow evaporation method. Optical, electrical, and thermal investigations were made on title crystal to discover the suitability of fabrication of an optical as well as electrical device for the first time. Crystal structure analysis confirms that, the BDHCTH crystal belongs to triclinic crystal system with non-centro symmetric space group P1. The SLDT value of BDHCTH crystal was found to be 4.22 GW/cm2. Second harmonic generation efficiency of the BDHCTH compound is 1.08 times superior to the reference sample KDP. An attribution of single and sharp peak with lesser full width half maximum value confirms the presence of very fewer defects in the grown crystal. An electric response of the title compound shows the normal dielectric behavior. The piezoelectric charge co-efficient (d33) was found to be 4.5 p C/N. Photo luminescence study confirms that the synthesized sample possess violet, blue and red emission behaviors. Presences of various functional groups in the title sample were identified by FT-IR study. Thermal stability of the compound BDHCTH was found to be 135 °C. Kinetic parameters such as activation energy, Arrhenius factor, standard entropy of activation, standard enthalpy of activation, standard Gibb's energy of activation (ΔG*) and induction time of the grown sample were found to be 161.6396 k J mol−1, 7.4854 s−1, -230.8278 J K mol−1, 154.854 k J mol−1, 249.0314 k J mol−1 and 52 days respectively. At the end of an optical, electrical and thermal analysis, we concluded that the grown crystal is an optimistic tool for microelectronics, OPO and OLED applications due to existence of good SHG value, lesser defect and red emission behavior.