Studies on the growth,structural, optical,SHG and thermal properties of γ-glycine single crystal: An organic nonlinear optical crystal

Single crystals of the organic nonlinear optical material γ-glycine have been grown in the presence of Zinc sulphate by slow evaporation technique at ambient temperature for the first time. Bulk growth of γ-glycine single crystals was grown by Top-seeded solution growth method. The γ-phase of glycine was confirmed by powder X-ray diffraction and the FTIR analysis. Elemental analysis CHN was performed to confirm the non-inclusion of zinc sulphate species into the solution. Inductively coupled plasma optical emission spectrometry study (ICP-OES) was employed to quantify the concentration of Zinc element in the grown γ-glycine single crystals. The optical transmission was ascertained from UV–Vis–NIR spectrum. The optical band gap was estimated for γ-glycine single crystal using UV–Vis–NIR study. Differential scanning calorimetry analysis was employed to explore information about thermal stability, phase transition and melting point of the grown crystal. The second harmonic generation relative efficiency was measured by Kurtz and Perry powder technique.     

Crystal growth,optical and thermal studies of nonlinear optical γ-glycine single crystal grown from lithium nitrate

Single crystals of the nonlinear material γ-glycine have been grown in the presence of lithium nitrate by slow-evaporation method. Structural characterization of the grown crystals was carried out by powder and single crystal X-ray diffraction (XRD) methods and it is observed that the samples crystallize in hexagonal system with non-centrosymmetric space groups. The modes of vibrations of different molecular groups present in glycine have been identified by spectral analyses. UV–visible transmittance study was performed to analyze optical transparency of γ-glycine crystals and found that the crystal was transparent in the entire visible-NIR region. Second harmonic generation (SHG) conversion efficiency has been estimated as 62 mV and the output power by the crystal was 1.72 times that of potassium dihydrogen phosphate (KDP) crystal. The thermal stability and decomposition of the sample have been studied by thermal analysis and it is observed that the γ-glycine crystal have good thermal stability.     

Comments on: “Crystal growth and comparison of vibrational and thermal properties of semi-organic nonlinear optical materials”

In Pramana – J. Phys.75, 683 (2010), Gunasekaran et al reported that they have grown the nonlinear optical crystals, urea thiourea mercuric chloride (UTHC) and urea thiourea mercuric sulphate (UTHS). We argue that UTHC and UTHS are dubious crystals and are not what the authors propose.     

Synthesis-spectroscopic,optical and thermal properties of l-alanine ammonium chloride – A semiorganic crystal

Good quality single crystals of semiorganic nonlinear optical material l-alanine ammonium chloride was grown by slow evaporation technique. The grown crystals were characterized by single crystal X-ray diffraction to determine the unit cell parameters. The FTIR spectra were recorded to identify the various functional groups present in the compound. The optical quality of the grown crystal was analyzed by the UV–vis transmission studies. Thermogravimetric and differential thermal analysis reveal the good thermal stability of the material. The grown crystals have also been subjected to nonlinear optical property studies.     

Crystal growth,spectral properties and Judd–Ofelt analysis of Pr: CaF_2-YF_3

The 0.6 at.% Pr~(3+)-doped CaF_2-YF_3 crystal was successfully grown by the temperature gradient technique(TGT).X-ray diffraction analysis showed that the grown crystal still had cubic structure. The absorption spectrum, emission spectrum, Judd–Ofelt analysis and fluorescence decay curve at room temperature were discussed. The fluorescence lifetime of Pr: CaF_2-YF_3 crystal was 45.46 μs, and the σem ·τ of ~3P_0→~3H_6 and ~3P_0→~3F_2 transitions were calculated to be 80.92 × 10~(-20) cm~2·μs and 388.7 × 10~(-20) cm~2·μs, respectively. The FWHMs are 20.1 nm and 6.8 nm, which are higher than those of Pr: LiYF_4, Pr:LiLuF_4, Pr: LiGdF_4 and Pr: BaY_2F_8 crystals. The results show that the Pr: CaF_2-YF_3 crystal is expected to achieve 605 nm orange light and 642 nm red light laser operation.     

Growth,thermal and optical properties of cis-2,6-diphenyl-3-isopropylpiperidin-4-one – A new class of organic NLO material

A new class of organic nonlinear optical crystalline material, cis-2,6-diphenyl-3-isopropylpiperidine-4-one (3IPO), was prepared. The single crystals of the title material with good optical quality have been grown from its benzene solution by slow evaporation solution growth technique at ambient temperature. Vickers micro hardness measurement studies showed that the crystal belongs to a softer material category. The grown crystals were characterized through the spectroscopic techniques such as PXRD, UV–visible, FTIR and ¹H NMR spectra. The powder XRD reveals the structure of the crystal to be monoclinic system. The UV–visible spectrum was recorded to find the suitability of the title crystal for optical applications. FTIR & ¹H NMR spectra were recorded to confirm the presence of various functional groups and the molecular structure, respectively. The thermal stability of the crystal was established by TGA/DTA analysis. The second harmonic generation (SHG) in the crystal was confirmed using the modified Kurtz–Perry powder test employing Nd:YAG laser as the source of IR radiation and the SHG efficiency was found to be closer that of standard KDP.     

Growth,spectral properties,and laser demonstration of Nd:GYSO crystal

A generic nonlocal nonlinear optical system with a diffusive type of nonlinearity is investigated analytically, using the homogeneous balance principle and the F-expansion technique. Exact traveling wave and soliton solutions are discovered. Numerical simulation of their propagation and interaction properties is carried out. Our results demonstrate that the nonlocal solitary waves can be manipulated and controlled by changing the nonlocality parameter.     

Synthesis,vibrational, thermal,mechanical and third-order nonlinear optical properties of sodium 4-methyl-3-nitrobenzoate monohydrate crystal for optical limiting applications✰

A nonlinear optical (NLO) sodium 4-methyl-3-nitrobenzoate monohydrate (Na4M3N) single crystal was synthesized and grown by the slow cooling solution growth method using an ethanol-water (1:1) mixed solvent. Powder X-ray diffraction (PXRD) reveals the crystallinity of Na4M3N compound. The Na4M3N crystal was estimated with a single crystal XRD instrument and it was identified to be in the centrosymmetric space group (P2₁/c) having a monoclinic system. The vibrational, proton (¹H) and carbon (¹³C) NMR spectral analysis substantiates the functional groups, hydrogen and carbons in the synthesized compound. The Hirshfeld surfaces analysis was executed to know the different type of interactions present in the crystal. From the UV–vis spectrum, the optical band gap and cut-off wavelength of the Na4M3N crystal are endowed to be 5.06 eV and 254 nm respectively. The Na4M3N crystal was subjected to a thermogravimetric as well as differential thermal analysis for discerning the thermal characteristics. The LDT value of crystal was endowed to be 5.8 GW/cm² using Nd: YAG laser and the value is superior to that of KDP and Urea. The emission region of the compound was identified by the photoluminescence emission spectrum. The crystalline quality was again confirmed by lifetime measurements. The thermo-optic coefficient (dn/dt) was determined to be –3.5 × 10⁻⁵ K⁻¹. The reverse saturable absorption observed by third-order NLO studies dictates the suitability for optical limiting applications. Vickers microhardness test showed that Na4M3N crystal was a soft material. The average etch pit density (3.2 × 10³ cm⁻²) was determined from chemical etching studies. The complex dielectric constant, electric modulus and electrical conductivity values were measured as a function of frequency to get information on the conduction mechanisms.     

Structural, dielectric and piezoelectric properties of nonlinear optical γ-glycine single crystals

Gamma glycine was synthesized and the single crystals were grown by the slow evaporation method in the presence of lithium nitrate. Structure and crystalline nature of the grown γ-glycine crystal was confirmed by X-ray diffraction technique. It was found to crystallize in the trigonal system with space group P3₁. The chemical composition was determined by NMR. Fourier transform infrared studies revealed the functional groups present in the grown crystal and UV-vis-NIR spectra revealed the transmission properties of the crystal specimen. Surface morphology of the grown crystal was studied by scanning electron microscopy (SEM) and elemental composition was confirmed by energy-dispersive spectrometry (EDS). The second-order nonlinear optical property of the material was investigated by Kurtz powder technique and the relative second harmonic efficiency of γ-glycine was estimated to be higher than that of KDP. The dielectric measurement was carried out as a function of frequencies at room temperature and the results were discussed. The samples have shown piezoelectric behavior with a fairly good piezoelectric charge coefficient (d₃₃) of 7.37 pC/N. Photoluminescence studies showed emission peak around 350 nm. Thermo gravimetric and differential thermal analyses were employed to understand the thermal and physio-chemical stability of the synthesized compound.     

Comment on: “growth,spectroscopic studies,and third order non-linear optical analysis of an organic dicarboxylic acid based single crystal: urea oxalic acid” [Chin. J. Phys., 56 (2018) 1449–1466]

In a recent paper [Chin. J. Phys., 56 (2018) 1449–1466] Jeeva et al. have studied the physical properties of the Urea Oxalic acid (UOA) Crystals. The authors have used a wrong approach to calculate the reflectance spectra of the samples and obtained values of this parameter are incorrect. Consequently, other reported optical parameters in the commented paper that are calculated based on the reflectance such as refractive index, real and imaginary parts of the optical dielectric constant, optical and electrical conductivity and electrical susceptibility are incorrect.     

Synthesis,optical, thermal and second harmonic generation studies of pure,urea and thiourea doped organic l-tartaric acid–nicotinamide (LTN) crystals

Nonlinear optical pure, urea and thiourea doped LTN crystals have been successfully grown from aqueous solution using slow evaporation technique. XRD analysis has been carried out to determine the lattice parameters of the pure and doped LTN crystals. The grown crystals were characterized by thermogravimetric analysis (TGA), differential thermal analysis (DTA), energy dispersive x-ray analysis (EDX) analysis and UV–vis–NIR spectroscopy. The fundamental modes of pure and doped crystals have been qualitatively assigned by FTIR analysis. The hardness of the grown crystals has been assessed and the results show the minor variation in the hardness value for the pure and doped LTN samples. Furthermore, second harmonic generation (SHG) measurements conducted indicate that the efficiency of thiourea doped LTN is 4.2 times greater than that of the KDP crystals and is suitable for frequency conversion applications.     

First-principles calculation of the structural,electronic, elastic,and optical properties of sulfur-doping ε-GaSe crystal

The structural,electronic,mechanical properties,and frequency-dependent refractive indexes of GaSe_(1-x)S_x(x=0,0.25,and 1) are studied by using the first-principles pseudopotential method within density functional theory.The calculated results demonstrate the relationships between intralayer structure and elastic modulus in GaSe_(1-x)S_x(x=0,0.25,and 1).Doping of ε-GaSe with S strengthens the Ga-X bonds and increases its elastic moduli of C_(11) and C_(66).Born effective charge analysis provides an explanation for the modification of cleavage properties about the doping of e-GaSe with S.The calculated results of band gaps suggest that the distance between intralayer atom and substitution of S_(Se),rather than interlayer force,is a key factor influencing the electronic exciton energy of the layer semiconductor.The calculated refractive indexes indicate that the doping of ε-GaSe with S reduces its refractive index and increases its birefringence.     

EPR, optical absorption and superposition model study of Fe³(+) doped strontium nitrate single crystals

Electron paramagnetic resonance (EPR) study of Fe3(+) ions doped strontium nitrate (SN) single crystals is performed at liquid nitrogen temperature and at X band frequency. The spin Hamiltonian (SH) parameters are determined from the resonance lines observed at different angular rotations. The crystal field parameters (CFPs) are evaluated using superposition model of Newman. The Zeeman g-factor and zero-field splitting parameters (ZFSPs) of Fe3(+) ion in SN (truncated SH considered) are: g=1.9989 ± 0.002 and ∣D∣=(338 ± 5) × 10?? cm?1, ∣E∣=(10 ± 5)× 10?? cm?1, a=(458 ± 5)× 10?? cm?1, respectively. The Fe3(+) ion enters the lattice substitutionally replacing the Sr2(+) sites of cubic symmetry. The local site symmetry of Fe3(+) ion in the crystal is orthorhombic (lower than that of the host). The optical absorption study of the crystal is also done at room temperature in the wavelength range 195-925 nm. The energy values of different orbital levels are determined. The observed bands are assigned as transitions from the (6)A?(g)(S) ground state to various excited states of Fe3(+) ion in a cubic crystal field approximation. The observed band positions are fitted with four parameters, the Racah interelectronic repulsion parameters (B and C), the cubic crystal field splitting parameter (Dq) and the Trees correction (α) yielding: B=934, C=2059, Dq=1450, and α=90 (in cm?1). On the basis of EPR and optical data, the nature of metal-ligand bonding in this crystal is discussed. The ZFSPs are also determined theoretically using microscopic SH theory based on perturbation theory and CFPs, B(kq) obtained from superposition model. The values of ZFSPs thus obtained are ∣D∣=(340 ± 5) × 10?? cm?1 and ∣E∣=(15 ± 5) × 10?? cm?1.     

The chemistry of aminoguanidine derivatives – preparation,crystal structure,thermal properties,and molecular docking studies of aminoguanidinium salts of several carboxylic acids

The reaction of aminoguanidine bicarbonate (Amg) with oxamic, oxalic, malonic and sulfoacetic acids yielded (AmgH)H₂NOC–COO (1), OOC–CONHNHC(NH₂)NH₂ (2) (AmgH)HOOC–CH₂–COO (3) and O₃S–CH₂–CONHNHC(NH₂)NH₂ (4), respectively. For the first time, we studied the salt-forming ability of aminoguanidine with several carboxylic acids, such as oxamic, oxalic, malonic and sulphoacetic acids. We also compared the structural and thermal properties of these salts. Oxamic and malonic acids form only mono-aminoguanidinium salts, whereas oxalic acid mainly forms di-aminoguanidinium oxalate. In addition, oxalic acid forms guanylhydrazido-oxalic acid which exists as zwitter ion. Unlike other acids, sulfoacetic acid readily forms only the zwitter ionic salts (2-guanylhydrazido-oxo-methanesulfonic acid) rather than the usual simple salt. This result may be a result of the highly acidic nature of the sulfonic group, which favors acid catalyzed condensation. More significantly, for the first time, the ability guanylhydrazido-oxalic acid (2) and 2-guanylhydrazido-oxo-methanesulfonic acid (4) to inhibit human butyrylcholinesterase (human BChE) receptor has been studied with a molecular docking approach. The binding of the compounds to human BChE was examined as it is crucial to understanding the biological significance of aminoguanidine derivatives. The compounds were identified and characterized by analytical, FT-IR spectroscopic and thermal studies. Furthermore, the structures of compounds 1, 2 and 4 were confirmed by single X-ray diffraction studies. Compounds 1 and 2 crystallized in a monoclinic crystal system with P2₁/c and Cc space groups, respectively, whereas compound 4 crystalized in an orthorhombic system with a Pbca space group. All the compounds (1–4) underwent endo- followed by exothermic decomposition in the temperature range from 130 to 600 °C to yield gaseous products.     

Synthesis by sol–gel process,structural and optical properties of nanoparticles of zinc oxide doped vanadium

We report the elaboration of vanadium-doped ZnO nanoparticles prepared by a sol–gel processing technique. In our approach, the water for hydrolysis was slowly released by esterification reaction followed by a supercritical drying in ethyl alcohol. Vanadium doping concentration of 10 at.% has been investigated. After treatment in air at different temperatures, the obtained nanopowder was characterised by various techniques such as scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD) and photoluminescence (PL). Analysis by scanning electron microscopy at high resolution shows that the grain size increases with increasing temperature. Thus, in the case of thermal treatment at 500 °C in air, the powder with an average particle size of 25 nm shows a strong luminescence band in the visible range. The intensity and energy position of the obtained PL band depends on the temperature measurement increase. The mechanism of this emission band is discussed.     

First-principles calculations of the structural,electronic, optical and thermal properties of the BNxAs1–x alloys

The present paper aims to study the structural, electronic, optical and thermal properties of the boron nitride (BN) and BAs bulk materials as well as the BN_xAs_1–x ternary alloys by employing the full-potential-linearised augmented plane wave method within the density functional theory. The structural properties are determined using the Wu–Cohen generalised gradient approximation that is based on the optimisation of the total energy. For band structure calculations, both the Wu–Cohen generalised gradient approximation and the modified Becke–Johnson of the exchange-correlation energy and potential, respectively, are used. We investigated the effect of composition on the lattice constants, bulk modulus and band gap. Deviations of the lattice constants and the bulk modulus from the Vegard’s law and the linear concentration dependence, respectively, were observed for the alloys where this result allows us to explain some specific behaviours in the electronic properties of the alloys. For the optical properties, the calculated refractive indices and the optical dielectric constants were found to vary nonlinearly with the N composition. Finally, the thermal effect on some of the macroscopic properties was predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account.     

Structural,optical and electrical properties of laser irradiated Pb doped Ga–Se chalcogenide thin films

Using the Transverse Electrical Excitation at Atmospheric Pressure (TEA) nitrogen laser, we had irradiated the amorphous thin films of Ga₁₀Se₈₁Pb₉ chalcogenide glass and the results have been discussed in terms of the structural aspects of Ga₁₀Se₈₁Pb₉ glass. The observed changes are associated with the interaction of the incident photon and the lone-pairs electrons which affects the band gap. The X-ray structural characterization revealed the amorphous nature of as prepared films and polycrystalline nature of the laser irradiated films. The optical band gap of these thin films is measured by using the absorption spectra as a function of photon energy in the wavelength region 400–1200 nm. It is found that the optical band gap decreases while the absorption coefficient increases with increasing the irradiation time. The decrease in the optical band gap has been explained on the basis of change in nature of films, from amorphous to polycrystalline state, with the increase in exposure time. The dc conductivities and activation energies of these thin films are measured in temperature range 303–403 K. It has been found that the activation energy in Ga₁₀Se₈₁Pb₉ chalcogenide thin films decreases whereas the dc conductivity increases at each temperature by increasing the irradiation time.     

Effect of gamma irradiation on the structural,thermal and optical properties of Makrofol BL 2–4

Makrofol BL 2–4 is an extrusion film based on Makrolon polycarbonate. It comprises excellent die-cutting performance combined with high light transmission and moderate light scattering properties. It is a class of polymeric solid state nuclear track detectors which has many applications in various radiation detection fields. In the present work, Makrofol samples were irradiated using different gamma doses ranging from 10 to 350 kGy. The structural modifications in the gamma-irradiated Makrofol samples have been studied as a function of dose using different characterization techniques such as X-ray diffraction, intrinsic viscosity, Fourier transform infrared spectroscopy, thermogravimetric analysis, refractive index and color difference studies. The gamma irradiation in the dose range 20–200 kGy led to a more compact structure of Makrofol polymer, which resulted in an improvement in its thermal stability with an enhancement in its structural and optical properties.