Synthesis, Structure and Non-linear Optical Properties of Manganese Mercury Tetrathiocyanate

The title copound Manganese Mercury Tetrathiocyanate (MnHg (SCN)(4)) has been synthesized and its structure has been determined. It belongs to tetragonal system, I (4) over bar space group. The cell dimensions are: a = 1.1324 (3) nm, c = 0.4270 (2) nm, V = 0.5475 (3) nm(3), Z = 2, D-c = 2.959 g/cm(3), R = 0.028, R-w = 0.037. The structure feature of the crystal is the Hg-S-C=N-Mn bridge which leads to the formation of an infinite three dimensional network. Irradiated by a 1064 nm Nd:YAG laser beam, MnHg (SCN), shows a 532 nm second harmonic intensity which is 18 times as that of organic nonlinear optical crystal urea, and therefore shows a quite promising application value as a useful nonliear optical material.

Synthesis, Structure and Third-order Non-linear Optical Properties of Tungsten Dioxo Complex with 8-Hydroxyquinoline Ligand WO_2(C_9H_6NO)_2

Tungsten dioxo complex WO 2(C 9H 6NO) 2 was obtained via the low temperature solid-state reaction of(NH 4) 2WS 4, 8-hydroxyquinoline(8-hq) and(CH 3) 4NI, and it was characterized by means of elemental analyses, IR spectroscopy and X-ray diffraction analysis. The crystal of the title compound belongs to monoclinic, space group C2/c, with the crystal cell parameters: a=1.3316(3) nm, b=0.94444(19) nm, c=1.3485(3) nm, β=109.66(3)°, V=1.5970(6) nm 3, Z=6. The title compound possesses a supramolecular structure formed through hydrogen bonds and π-π stacking interactions. The third-order non-linear optical(NLO) properties of the title compound were also investigated. The third-order non-linear absorption coefficient α 2 and refractive index n 2 are 0.85×10 -11 m/W -1 and -1.5×10 -19 m 2/W, respectively. The third-order non-linear susceptibility χ (3) is 3.03×10 -13 esu for 3.8×10 -5 mol/L sample concentration.

Molecular Structure, Vibrational Assignments and Non-Linear Optical Properties of 4,4’ Dimethylaminocyanobiphenyl (DMACB) by DFT and <i>ab Initio</i>HF Calculations

In the present study, structural properties of 4,4’ dimethylaminocyanobiphenyl (DMACB) have been studied extensively by using ab initio Hartree Fock (HF) and density functional theory (DFT) employing B3LYP/B3PW91 exchange correlation levels of theory. The vibrational frequencies of DMACB in the ground state have been calculated by using Hartree Fock level and density functional method (B3LYP/B3PW91) with 6-31G(d, p), basis set. Nonlinear optical (NLO) behavior of the examined molecule is investigated by the determination of the electric dipole moment μ, the polarizability α, and the hyperpolarizability β by using the B3LYP/B3PW91 methods.

First‑principles study on electronic structure,optical and magnetic properties of rare earth elements X(X=Sc,Y,La,Ce,Eu)doped with two‑dimensional GaSe

The electronic structure,magnetic,and optical properties of two-dimensional(2D)GaSe doped with rare earth elements X(X=Sc,Y,La,Ce,Eu)were calculated using the first-principles plane wave method based on den-sity functional theory.The results show that intrinsic 2D GaSe is a p-type nonmagnetic semiconductor with an indi-rect bandgap of 2.6611 eV.The spin-up and spin-down channels of Sc-,Y-,and La-doped 2D GaSe are symmetric,they are non-magnetic semiconductors.The magnetic moments of Ce-and Eu-doped 2D GaSe are 0.908μ_(B)and 7.163μ_(B),which are magnetic semiconductors.Impurity energy levels appear in both spin-up and spin-down chan-nels of Eu-doped 2D GaSe,which enhances the probability of electron transition.Compared with intrinsic 2D GaSe,the static dielectric constant of the doped 2D GaSe increases,and the polarization ability is strengthened.The ab-sorption spectrum of the doped 2D GaSe shifts in the low-energy direction,and the red-shift phenomenon occurs,which extends the absorption spectral range.The optical reflection coefficient of the doped 2D GaSe is improved in the low energy region,and the improvement of Eu-doped 2D GaSe is the most obvious.

Optical Properties of GaAs/AlGaAs Nanowires Grown on Pre-etched Si Substrates

GaAs-based nanomaterials are essential for near-infrared nano-photoelectronic devices due to their exceptional optoelectronic properties.However,as the dimensions of GaAs materials decrease,the development of GaAs nanowires(NWs)is hindered by type-Ⅱquantum well structures arising from the mixture of zinc blende(ZB)and wurtzite(WZ)phases and surface defects due to the large surface-to-volume ratio.Achieving GaAs-based NWs with high emission efficiency has become a key research focus.In this study,pre-etched silicon substrates were combined with GaAs/AlGaAs core-shell heterostructure to achieve GaAs-based NWs with good perpendicularity,excellent crystal structures,and high emission efficiency by leveraging the shadowing effect and surface passivation.The primary evidence for this includes the prominent free-exciton emission in the variable-temperature spectra and the low thermal activation energy indicated by the variable-power spectra.The findings of this study suggest that the growth method described herein can be employed to enhance the crystal structure and optical properties of otherⅢ-Ⅴlow-dimensional materials,potentially paving the way for future NW devices.

Structure,electronic,and nonlinear optical properties of superalkaline M_(3)O(M=Li,Na)doped cyclo[18]carbon

Cyclo[18]carbon has received considerable attention thanks to its novel geometric configuration and special electronic structure.Superalkalis have low ionization energy.Doping a superalkali in cyclo[18]carbon is an effective method to improve the optical properties of the system because considerable electron transfer occurs.In this paper,the geometry,bonding properties,electronic structure,absorption spectrum,and nonlinear optical(NLO)properties of superalkaline M_(3)O(M=Li,Na)-doped cyclo[18]carbon were studied by using density functional theory.M_(3)O and the C_(18) rings are not coplanar.The C_(18) ring still exhibits alternating long and short bonds.The charge transfer between M_(3)O and C_(18) forms stable[M_(3)O]+[C_(18)]-ionic complexes.C_(18)M_(3)O(M=Li,Na)shows striking optical nonlinearity,i.e.,their first-and second-order hyperpolarizability(βvec andγ||)increase considerably atλ=1907 nm and 1460 nm.

The Effect of Uncaria gambir on Optical Properties and Thermal Stability of CNF/PVA Biocomposite Films

Cellulose-based film has gained popularity as an alternative to synthetic polymers due to its outstanding properties.Among all types of cellulose materials available,cellulose nanofiber(CNF)has great potential to be utilized in a diverse range of applications,including as a film material.In this study,CNF biocomposite film was prepared by using polyvinyl alcohol(PVA)as a matrix and Uncaria gambir extract as a filler.This study aims to investigate the effect of Uncaria gambir extract on the optical properties and thermal stability of the produced film.The formation of the CNF biocomposite films was confirmed using Fourier Transform Infrared Spectroscopy,their transmittance characteristics were measured using UV-Vis spectroscopy and a transmittance meter,while their reflectance was determined using a reflectance meter.The results revealed that the addition of Uncaria gambir extract to the CNF biocomposite film improved its UV-shielding properties,as indicated by the lower percentage of transmittance in the visible region,10%–70%.In addition,its reflectance increased to 10.6%compared to the CNF film without the addition of Uncaria gambir extract.Furthermore,the thermal stability of the CNF biocomposite film with the addition of Uncaria gambir extract improved to around 400℃–500℃.In conclusion,the results showed that CNF biocomposite film prepared by adding Uncaria gambir extract can be a promising candidate for optical and thermal management materials.

Electrical and nonlinear optical properties of TGZO transparent conducting films deposited by magnetron sputtering

Thin transparent oxide conducting films(TCOFs)of titanium and gallium substituted zinc oxide(TGZO)were fabricated via radio frequency(RF)magnetron sputtering technique.The effects of RF power on electrical,linear and nonlinear optical characteristics were investigated by Hall tester,Ultraviolet(UV)-visible spectrophotometer and optical characterization method.The results indicate that RF power significantly influences the electrical and optical properties of the deposited films.As RF power raises,the resistivity and Urbach energy fall initially and then rise,while the figure of merit,mean visible transmittance and optical bandgap show the reverse variation trend.At RF power of 190 W,the TGZO sample exhibits the highest electro-optical properties,with the maximum figure of merit(1.14×10^(4)Ω^(-1)∙cm^(-1)),mean visible transmittance(86.9%)and optical bandgap(3.50 eV),the minimum resistivity(6.26×10^(-4)Ω∙cm)and Urbach energy(174.23 meV).In addition,the optical constants of the deposited films were determined by the optical spectrum fitting method,and the RF power dependence of nonlinear optical properties was studied.It is observed that all the thin films exhibit normal dispersion characteristics in the visible region,and the nonlinear optical parameters are greatly affected by the RF power in the ultraviolet region.

Tuning of Optical Properties via Annealing of Bismuth Ferrite (BiFeO3) Thin Films

In this study we are reporting annealing induced optical properties of bismuth ferrite (BiFeO3) thin films deposited on glass substrate via spin coating at 5000 rpm. The structural, optical and surface morphology of BiFeO3 (BFO) thin films have been studied via X-ray diffraction (XRD), Fourier transform infrared (FT-IR), Optical absorption (UV-Vis) and Photoluminescence (PL) spectroscopy. XRD spectra confirm annealing induced phase formation of BiFeO3 possessing a rhombohedral R3c structure. The films are dense and without cracks, although the presence of porosity in BFO/glass was observed. Moreover, optical absorption spectra indicate annealing induced effect on the energy band structure in comparison to pristine BiFeO3. It is observed that annealing effect shows an intense shift in the UV-Vis spectra as diffuse absorption together with the variation in the optical band gap. The evaluated optical band gap values are approximately equal to the bulk band gap value of BiFeO3.

Structural, Electronic and Optical Properties of ScxAl1-xN alloys within DFT Calculations

Structural, electronic and optical properties of Sc-based aluminum-nitride alloy have been carried out with first-principles methods using both local density approximation (LDA) and Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. This latter provides a more accurate description of the lattice parameters, enthalpy of formation, electronic and optical properties of our alloy than standard DFT. We found the transition from wurtzite to rocksalt structures at 61% of Sc concentration. By increasing the scandium concentration, the lattice parameters and the band gap decrease. The HSE band gap is in good agreement with available experimental data. The existence of the strong hybridization between Sc 3d and N 2p indicates the transport of electrons from Sc to N atoms. Besides, it is shown that the insertion of the Sc atom leads to the redshift of the optical absorption edge. The optical absorption of ScxAl1-xN is found to decrease with increasing Sc concentrations in the low energy range. Because of this, ScxAl1-xN have a great potential for applications in photovoltaics and photocatalysis.

GGA + U Study of the Optical Properties of α-BeH2

The optical properties of α-BeH2 in an Orthorhombic crystal structure with the space group (Ibam) are investigated. We have calculated the optical properties including dielelectric function, refractive index and extinction coefficient, using density functional approach. A theoretical explanation of the relationship between the dielectric function and other optical constants has been provided. Furthermore, the real and imaginary components of the dielectric function have been examined. The effects of the exchange-correlation potentials (GGA and GGA + U) applied on this compound’s absorption peaks and edges have also been investigated. It was found that using the GGA + U approximation caused the conduction band to shift, which in turn caused the initial absorption peak to shift.

Influence of Waveguide Properties on Wave Prototypes Likely to Accompany the Dynamics of Four-Wave Mixing in Optical Fibers

In this article, we study the impacts of nonlinearity and dispersion on signals likely to propagate in the context of the dynamics of four-wave mixing. Thus, we use an indirect resolution technique based on the use of the iB-function to first decouple the nonlinear partial differential equations that govern the propagation dynamics in this case, and subsequently solve them to propose some prototype solutions. These analytical solutions have been obtained;we check the impact of nonlinearity and dispersion. The interest of this work lies not only in the resolution of the partial differential equations that govern the dynamics of wave propagation in this case since these equations not at all easy to integrate analytically and their analytical solutions are very rare, in other words, we propose analytically the solutions of the nonlinear coupled partial differential equations which govern the dynamics of four-wave mixing in optical fibers. Beyond the physical interest of this work, there is also an appreciable mathematical interest.

Structural evolution-enabled BiFeO3 modulated by strontium doping with enhanced dielectric,optical and superparamagnetic properties by a modified sol-gel method

Multiferroic(BFO)nanoparticles doped with strontium with the general formula Bi1-xSrx FeO3(x=0,0.3,0.5,0.7)were synthesized using a modified sol-gel auto-combustion process.The structural,electrical,optical,and magnetic properties of the samples are discussed.The structural analysis,carried out using the x-ray powder diffraction technique,shows a structural transition from rhombohedral(R-3c)to cubic(Pm-3m)for the doping amount of strontium(Sr)equal to x=0.3.Morphological analysis of the prepared samples were carried out using scanning electron microscopy(SEM).Frequency-dependent dielectric constant and ac conductivity were studied.The doped samples,with improved dielectric properties,can be used to fabricate different optoelectronic devices.Strong dielectric dispersion and broad relaxation were exhibited by all the samples.Cole–Cole plots were employed as an effective tool to study the dispersion parameters,namely,the optical dielectric constant,static dielectric constant,relaxation time,and spreading factor.The activation energy was calculated from the relaxation peaks and Cole–Cole plots,which were found to be compatible with each other.The bandgap of the samples was calculated using diffuse reflectance spectral(DRS)analysis.Sharp and strong photoluminescence in the IR region was observed in the samples,similar to ZnO,which was reported for the first time.Room-temperature and low-temperature magnetization studies point towards the superparamagnetic nature of the samples,with an improvement in magnetic properties with doping.The antiferromagnetic behavior of bulk bismuth ferrite transforms to superparamagnetic in nature for both pure and Sr-substituted bismuth ferrite nanoparticles due to the close dimensions of crystallite size with magnetic domains leading to the break-down of the frustrated spin cycloidal moment.

Optical and electrical properties of BaSnO_(3) and In_2O_(3) mixed transparent conductive films deposited by filtered cathodic vacuum arc technique at room temperature

For the crystalline temperature of BaSnO_(3)(BTO)was above 650℃,the transparent conductive BTO-based films were always deposited above this temperature on epitaxy substrates by pulsed laser deposition or molecular beam epitaxy till now which limited there application in low temperature device process.In the article,the microstructure,optical and electrical of BTO and In_(2)O_(3) mixed transparent conductive BaInSnO_(x)(BITO)film deposited by filtered cathodic vacuum arc technique(FCVA)on glass substrate at room temperature were firstly reported.The BITO film with thickness of 300 nm had mainly In_(2)O_(3) polycrystalline phase,and minor polycrystalline BTO phase with(001),(011),(111),(002),(222)crystal faces which were first deposited at room temperature on amorphous glass.The transmittance was 70%–80%in the visible light region with linear refractive index of 1.94 and extinction coefficient of 0.004 at 550-nm wavelength.The basic optical properties included the real and imaginary parts,high frequency dielectric constants,the absorption coefficient,the Urbach energy,the indirect and direct band gaps,the oscillator and dispersion energies,the static refractive index and dielectric constant,the average oscillator wavelength,oscillator length strength,the linear and the third-order nonlinear optical susceptibilities,and the nonlinear refractive index were all calculated.The film was the n-type conductor with sheet resistance of 704.7Ω/□,resistivity of 0.02Ω⋅cm,mobility of 18.9 cm2/V⋅s,and carrier electron concentration of 1.6×10^(19) cm^(−3) at room temperature.The results suggested that the BITO film deposited by FCVA had potential application in transparent conductive films-based low temperature device process.

Study of the Electronic Structure and Optical Properties of Rare Earth Luminescent Materials

Rare earth luminescent materials have attracted significant attention due to their wide-ranging applications in the field of optoelectronics. This study aims to delve into the electronic structure and optical properties of rare earth luminescent materials, with the goal of uncovering their importance in luminescence mechanisms and applications. Through theoretical calculations and experimental methods, we conducted in-depth analyses on materials composed of various rare earth elements. Regarding electronic structure, we utilized computational techniques such as density functional theory to investigate the band structure, valence state distribution, and electronic density of states of rare earth luminescent materials. The results indicate that the electronic structural differences among different rare earth elements notably influence their luminescence performance, providing crucial clues for explaining the luminescence mechanism. In terms of optical properties, we systematically examined the material’s optical behaviors through fluorescence spectroscopy, absorption spectroscopy, and other experimental approaches. We found that rare earth luminescent materials exhibit distinct absorption and emission characteristics at different wavelengths, closely related to the transition processes of their electronic energy levels. Furthermore, we studied the influence of varying doping concentrations and impurities on the material’s optical properties. Experimental outcomes reveal that appropriate doping can effectively regulate the emission intensity and wavelength, offering greater possibilities for material applications. In summary, this study comprehensively analyzed the electronic structure and optical properties of rare earth luminescent materials, providing deep insights into understanding their luminescence mechanisms and potential value in optoelectronic applications. In the future, these research findings will serve as crucial references for the technological advancement in fields such as LEDs, lasers, and bioimaging.

Electron structures and non-linear optical properties of tert butyl-nitro-phthalocyanines

The electron structures and the non-linear optical properties of phthalocyanines and asymmetrically substituted phthalocyanines are studied with the AM1 method. The results show that the fertbutyl-nitro-phthalocyanines have much higher second order non-linear optical coefficients .

Hydrothermal Syntheses, Supramolecular Structures and the Third-order Non-linear Optical Properties of Three Copper(I) Halide Amine Complexes Connected via Secondary Bonding Interactions

The hydrothermal reactions of CuI, KI and bidentate amines [ 1,10 phenanthroline (phen) or ethylenediamine (en)] gave the three copper(I) halide compounds, Cu3I3(phen)2 (1), CuI(phen)2 (2) and 2 (3), which were structurally characterized via singlecrystal Xray diffraction studies. Hydrogen bonds and ππ interactions are the most remarkable structural features of the title compounds. All can be described as higherdimensional supramolecular compounds connected via these secondary bondings. Moreover, the title compounds were characterized by elemental analyses, IR spectra and TGA analyses. The thirdorder nonlinear optical properties of the title compounds were also investigated and all exhibit nicer nonlinear absorption and selffocusing performance.Keywords copper(I) halide, hydrothermal synthesis, the thirdorder nonlinear optical property, supramolecular structure

Hydrothermal synthesis, characterization and optical properties of La_2Sn_2O_7:Eu^(3+) micro-octahedra

Pyrochlore structure La2Sn2O7：Eu3＋ microcrystals with uniform octahedron shape were successfully synthesized via a hydrothermal route at 180 °C for 36 h. The crystal structure, particle size, morphologies, and optical properties of the as-synthesized products were investigated by XRD, TEM, SEM, EDS, FT-IR, Raman spectroscopy and PL. The effects of pH of precursor solution, precursor concentration, reaction temperature, and time were investigated. The results reveal that pH of the precursor solution not only plays an important role in determining the phase of the as-synthesized products, but also has a significant influence on the morphologies of the samples. High-quality and uniform octahedrons with an average size of about 700 nm could be easily obtained at the pH value of 12. The possible formation mechanism of octahedral-like La2Sn2O7：Eu3＋ microcrystals was briefly proposed. The photoluminescence spectra show that La2Sn2O7：Eu3＋ micro-octahedra display stronger emission in the range of 582-592 nm compared with the samples with other shapes.

Synthesis and optical properties of zinc phosphate microspheres

Monodisperse zinc phosphate microspheres were synthesized by a facile solvothermal method in the presence of oleic acid.X-ray powder diffraction（XRD）,Fourier transform infrared spectrum（FT-IR）,emission scanning electron microscopy（SEM）,and energy dispersive X-ray spectrum（EDX） were used to characterize the microstructures and morphologies of the as-obtained zinc phosphate samples.The experimental results indicate that the zinc phosphate products are well crystallized,and the morphologies of the samples can be easily controlled by the elaborate choice of oleic acid addition and the content of NaOH.Furthermore,self-activated luminescent properties of the products are observed.The as-obtained samples show an intense blue emission under a long-wavelength UV light excitation of 400 nm.The possible luminescent mechanism may be ascribed to the carbon-related surface impurities or defects.

Investigation on Structural, Optical and Thermal Properties of Diphenyl Urea—An Organic Non-Linear Optical Crystal

Organic non-linear optical crystal diphenyl urea with molecular formula C13H12N2O was synthesized and grown successfully by slow evaporation solution growth technique. The single crystal X-ray diffraction (XRD) confirms that it crystallizes in orthorhombic crystal system with non-centrosymmetric space group Pna21. The various functional groups were identified qualitatively by Fourier transform-infra red (FT-IR) and FT-Raman techniques. The electron absorption spectrum was studied by UV-Vis spectrophotometer. Thermal behavior of the crystal was evidenced by thermogravimetric (TG) and differential scanning calorimetric (DSC) analyses. From DSC the melt ing point of the crystal is found to be 145°C. The existence of second harmonic generation (SHG) signal was evidenced using Kurtz Perry powder test and the efficiency of the crystal was found to be 0.64 times that of the standard KDP crystal.