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.

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.

Experimental Investigation of the Effect of Graphene Nanosheets on the Optical-Electrical Properties of Vanadium Oxide Nanocomposites

We report the structural, optical and electrical properties of Graphene-Vanadium oxide nanoparticles (rGO/VO-NPs) nanocomposites prepared via a hydrothermal method on glass substrates. The samples have been characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (ATR-FTIR), Raman spectroscopy, ultraviolet-visible spectra (Uv-Vis) (absorbance/reflectance) and electrical conductivity. Our results are revealing a remarkable effect on the morphology and structure of vanadium oxide nanoparticles. Hence, the graphene layers improved their electrical conductivity and highly influenced their optical properties. Therefore, the obtained results may lead to better performance for a large field of applications.

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.

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.

Preparation and Optical Properties of Copper-Doped ZnS Nanoparticles

ZnS ∶Cu nanoparticles were prepared by using microemulsion method at room temperature. The size of the particles is 2-8 nm by transmission electron microscopy (TEM) and dynamic light scattering (DLS) technique. X-ray diffraction analysis shows that the particles are cubic crystal structure, the same structure as the bulk ZnS materials. Ultraviolet absorption demonstrates an increased bandgap due to quantum confinement effect. Photoluminescence spectrum shows there is a single green emission band at 482 nm.

SYNTHESIS AND OPTICAL-ELECTRONIC PROPERTIES OF POLY[METHYLTETRAPHENYLPHENYLSILYLENE-CO-BIS(METHYLPHENYLSILYL)ACETYLENE]

Poly(methyltetraphenylphenylsilylene-co-bis(methylphenylsilyl)acetylene) (PSA) was synthesized by the cocondensation reaction of methyltetraphenylphenyldichlorosilane and bis(chloromethylphenylsilyl)acetylene with sodium in toluene. The PSA thus obtained was soluble in most organic solvents, and its molecular weight was smaller than that of poly[(disilanylene)acetylenes] with alkyl- or aryl-substitution because of the great steric congestion of tetraphenylphenyl groups. The optical and electronic properties of the polymer were investigated. The results show that PSA has strong UV absorption and fluorescence emission, the maximum UV absorption wavelength of PSA is 330 nm, which shows a considerable red-shift in comparison with that of poly(methylphenylsilylene-co-methylphenylsilylacetylene) (PSI) and alkyl- substituted poly[(disilanylene)acetylenes]. A strong photoluminescence band at 470 nm in THF and 432 nm in benzene can be observed in the visible region, respectively. Treatment of the films of PSA with I 2 vapor afforded conducting films. The conductivity of PSA thin film doped with I 2 was measured to be 0.35 S cm -1 in the air which is lower than that of poly(methyltetraphenylphenylsilylene-co-bis(methylphenylsilyl)phenylene), but higher than that of σ-π polymers without tetraphenylphenyl groups. As an explanation, the tetraphenylphenyl group is a large π-electron-conjugated group; after being introduced to the Si atoms of the polysilanes, the interaction between π-electrons of the tetraphenylphenyl groups and the σ- electrons conjugated along the Si—Si bonds is increased strongly, and the σ-electrons can be conjugated more extensively along the main chain of the polysilanes.

Properties and Characteristics of Regolith-Based Materials for Extraterrestrial Construction

The construction of extraterrestrial bases has become a new goal in the active exploration of deep space.Among the construction techniques,in situ resource-based construction is one of the most promising because of its good sustainability and acceptable economic cost,triggering the development of various types of extraterrestrial construction materials.A comprehensive survey and comparison of materials from the perspective of performance was conducted to provide suggestions for material selection and optimization.Thirteen types of typical construction materials are discussed in terms of their reliability and applicability in extreme extraterrestrial environment.Mechanical,thermal and optical,and radiation-shielding properties are considered.The influencing factors and optimization methods for these properties are analyzed.From the perspective of material properties,the existing challenges lie in the comprehensive,long-term,and real characterization of regolith-based construction materials.Correspondingly,the suggested future directions include the application of high-throughput characterization methods,accelerated durability tests,and conducting extraterrestrial experiments.

Effect of Surface-Covered Annealing on the Optical Properties of ZnO Films Grown by MOCVD

ZnO films grown by metal organic chemical vapor deposition at atmospheric pressure are annealed at 850℃ ,with the film surfaces exposed to air or covered by a sapphire wafer. The optical properties of the as-grown and the annealed samples are studied by photoluminescence （PL） spectroscopy. It is found that the air-exposure annealing effectively removes the hydrogen impurities from the ZnO films but greatly increases the deep-level emission. In the surface-covered annealed sample, an elimination of the hydrogen impurities is also observed, and the deep-level emission disappears completely. The free exciton emission is significantly enhanced in the ZnO film after surface-covered annealing.

Carbon, Nitrogen, and Chalcogen Substitution Effects on 2,1,3-Benzothiadiazole Derivative： Theoretical Investigations of Electronic, Optical, and Charge Transport Properties

A series of CH2, NH, O, and Se substituted 2,1,3-benzothiadiazote derivatives have been designed and investigated computationally to elucidate their potential as organic light-emitting materials for organic light-emitting diodes. Both ab initio Hartree-Foek and hybrid density functional methods are used. It is found that S by CH2, NH, O, and Se makes it possible transport properties of the pristine molecule adjusting the central aromatic ring by replacing to fine-tune the electronic, optical, and charge

Electronic and Optical Properties of O-Terminated Armchair Graphene Nanoribbons

The structure, electromagnetic and optical properties of the O-terminated graphene nanorib- bons with armchair edge are studied using first-principles theory. The results show that the O-terminated armchair edge are more stable than the H-terminated ribbons and show metal- lic character. Spin-polarized calculations reveal that the antiferromagnetic state are more stable than the ferromagnetic state. The energy band and density of states analyses show that the O-terminated armchair edge are antiferromagnetic semiconductors. Because of the terminated 0 atoms, the dielectric function has an evident red shift and the first peak is the strongest with its main contribution derived from the highest valence band. The peaks of the dielectric function, reflection, absorption, energy loss are related to the transition of electrons. Our results suggest that the O-terminated graphene nanoribbons have potential applications in nanoelectronics, opto-electric devices.

Optical Modeling of Sea Salt Aerosols Using in situ Measured Size Distributions and the Impact of Larger Size Particles

Sea salt aerosols play a critical role in regulating the global climate through their interactions with solar radiation.The size distribution of these particles is crucial in determining their bulk optical properties.In this study,we analyzed in situ measured size distributions of sea salt aerosols from four field campaigns and used multi-mode lognormal size distributions to fit the data.We employed super-spheroids and coated super-spheroids to account for the particles’non-sphericity,inhomogeneity,and hysteresis effect during the deliquescence and crystallization processes.To compute the singlescattering properties of sea salt aerosols,we used the state-of-the-art invariant imbedding T-matrix method,which allows us to obtain accurate optical properties for sea salt aerosols with a maximum volume-equivalent diameter of 12μm at a wavelength of 532 nm.Our results demonstrated that the particle models developed in this study were successful in replicating both the measured depolarization and lidar ratios at various relative humidity(RH)levels.Importantly,we observed that large-size particles with diameters larger than 4μm had a substantial impact on the optical properties of sea salt aerosols,which has not been accounted for in previous studies.Specifically,excluding particles with diameters larger than 4μm led to underestimating the scattering and backscattering coefficients by 27%−38%and 43%−60%,respectively,for the ACE-Asia field campaign.Additionally,the depolarization ratios were underestimated by 0.15 within the 50%−70%RH range.These findings emphasize the necessity of considering large particle sizes for optical modeling of sea salt aerosols.

Effect of Pressure on Electronic Structures and Optical Properties of Rocksalt InN

The electronic structures and optical properties of rocksalt indium nitride （INN） under pressure were studied using the first-principles calculation by considering the exchange and correlation potentials with the generalized gradient approximation. The calculated lattice constant shows good agreement with the experimental value. It is interestingly found that the band gap energy Eg at the F or X point remarkably increases with increasing pressure, but Eg at the L point does not increase obviously. The pressure coefficient of Eg is calculated to be 44 meV/GPa at the F point. Moreover, the optical properties of rocksalt InN were calculated and discussed based on the calculated band structures and electronic density of states.