Structural and optical studies of thermally evaporated CoPc thin films

The structure of the thermally evaporated cobalt phthalocyanine (CoPc) thin film in the β-form is investigated, and shows a single strong peak indicating preferential orientation in the (1 0 0) direction. Some structural parameters such as crystallite grain size, dislocation density and the number of crystallites per unit surface area are determined.The spectral parameters are determined by applying the electronic orbital transitions.But the optical parameters are deduced using band-model consideration for thin films of Pc.The spectral and optical parameters have also been investigated by using the spectrophotometric measurements of transmittance and reflectance in the wavelength range 200–2500 nm.The absorption spectra recorded in the UV–VIS region show two absorption bands of phthalocyanine (Pc) molecule, namely the Soret band (B) and the Q-band. The Q-band shows its characteristic splitting (Davydov splitting) with ΔQ=0.23 eV.Some of the important spectral parameters, namely optical absorption coefficient (α), molar extinction coefficient (_molar), oscillator strength (f), electric dipole strength (q²) and absorption half bandwidth (Δλ) of the principle optical transitions have been evaluated.The fundamental and the onset indirect energy gaps could be estimated as 2.90 + or − 0.05 and 1.51 eV, respectively.The refractive index showed an anomalous dispersion in the absorption region as well as normal dispersion in the transparent region. From analysis of dispersion curves, the dielectric constants, the dispersion parameters and the molar polarizability were obtained.All the above parameters were obtained for films as deposited and as annealed. No remarkable annealing effect on many parameters was observed.     

Effect of preparation conditions on the microstructural characteristics and optical properties of oxidized zinc films

Thin films of zinc (Zn) were deposited onto glass substrates (maintained at room temperature) by thermal evaporation under vacuum. The metallic zinc films were submitted to thermal oxidation in air at 670 K and 770 K, respectively, for 5–90 min, in order to obtain zinc oxide (ZnO) thin films. X-ray diffraction patterns revealed that the ZnO thin films were polycrystalline and had a wurtzite (hexagonal) structure. The morphology of the prepared ZnO thin films was investigated using atomic force microscopy and scanning electron microscopy techniques. Transmission spectra were recorded in the spectral domain from 300 nm to 1400 nm. The optical energy bandgap calculated from the absorption spectra (supposing allowed direct transitions) was in the range 3.05–3.30 eV.     

苯并菲衍生物盘状液晶分子的非线性光学与热力学性质

采用密度泛函理论在B3LYP/6-31G**理论水平,计算并研究苯丙炔（烯）酸酯苯并菲盘状液晶分子的偶极矩、非线性光学性质、电子光谱和热力学性质.结果显示,该分子表现出良好的非线性光学性质,其二阶和三阶非线性光学系数分别为10⁴和10⁶a.u.数量级.其最低能量跃迁吸收波长分别为460和474nm,对应π到π*的电子跃迁.在温度298.15 K时,苯丙炔酸酯和苯丙烯酸酯苯并菲衍生物分子的标准摩尔生成焓分别为-7317.06和-1052.68 kJ·mo1^-1,标准摩尔生成自由能分别为-6186.91和117.00 kJ·mol ^-1.     

苯并菲衍生物盘状液晶分子的非线性光学与热力学性质

采用密度泛函理论在B3LYP/6-31G**理论水平,计算并研究苯丙炔(烯)酸酯苯并菲盘状液晶分子的偶极矩、非线性光学性质、电子光谱和热力学性质。结果显示,该分子表现出良好的非线性光学性质,其二阶和三阶非线性光学系数分别为104和106 a.u.数量级。其最低能量跃迁吸收波长分别为460和474 nm,对应π到π*的电子跃迁。在温度298.15 K时,苯丙炔酸酯和苯丙烯酸酯苯并菲衍生物分子的标准摩尔生成焓分别为-7317.06和-1052.68 kJ.mol-1,标准摩尔生成自由能分别为-6186.91和117.00 kJ.mol-1。     

High pressure lattice dynamics, dielectric and thermodynamic properties of SrO

Using density functional theory and density functional perturbation theory we have studied the effects of hydrostatic pressure on lattice dynamics, dielectric and thermodynamic properties of the rocksalt (NaCl) and CsCl phases of SrO. The stability of the NiAs type structure, experimentally confirmed to be stable in BaO, is also investigated. Studying the lattice dynamics of the NaCl and CsCl phases at various pressures, in the range of the phase stability, we have found the lattice dynamical instabilities which govern the phase transitions between NaCl and CsCl phases with increasing and decreasing pressure. By monitoring the behaviour of the found soft modes, we have calculated the transition pressures upon compression and decompression of SrO crystal. Lattice dynamics calculations reveal that the rocksalt and CsCl structures are unstable with respect to the soft transversal acoustic modes at single points of the Brillouin zone, which points to the fact that the transitions are of displacive type. Responses to electric fields and thermodynamic properties at high pressures are also given and discussed. All our results are in a good agreement with experimental data where applicable.     

Electrical and optical properties of pure and KClO3-doped P(MMA-CO-4VPNO) polymer electrolyte films

Ion-conducting polymer electrolyte films based on a copolymer poly(methyl-methacrylate-co-4-vinyl pyridine N-oxide) [P(MMA-CO-4VPNO)] complexed with potassium chlorate (KClO₃) were prepared by solution cast technique. The complexation of KClO₃ salt with the polymer was confirmed by X-ray diffraction and infrared studies. The electrical conductivity and optical absorption of pure and KClO₃-doped P(MMA-CO-4VPNO) polymer electrolyte films have been studied. The electrical conductivity increased with increasing dopant concentration, which is attributed to the formation of charge transfer complexes. The variation of electrical conductivity with temperature shows two regions with two activation energies. Optical properties like direct band gap, indirect band gap, and optical absorption edge were investigated for pure and doped polymer films in the wavelength range 300–550 nm. It was found that the energy gaps and band edge values shifted to lower energies on doping. The behavior is in an agreement with the activation energies obtained from the conductivity data.     

PbB_4O_7晶体的太赫兹光谱和软光学声子

对实验测量的PbB4O7晶体样品的太赫兹(1012Hz)光谱、拉曼光谱以及红外—可见—紫外光谱进行了分析.在0.25—2.5THz波段介电函数随频率变化曲线ε(ν)出现共振型尖峰.四方面的分析表明PbB4O7晶体中存在软光学声子:1)介电函数随频率的变化曲线ε(ν)满足LST(Lyddane-Sachs-Teller)关系;2)在共振峰的频率附近(3.10THz)有很强的拉曼散射峰;3)吸收系数随频率的变化曲线α(ν)满足极化激元的特征;4)透过晶体的光子的色散关系ν(k)发生断开的畸变.PbB4O7晶体中存在软光学声子的意义在于,在满足产生极化激元的条件下,透过晶体的光子的频率会发生劈裂,分为升高和降低的两支,有可能利用这种原理来改变光子的频率.     

Preparation,characterization and electroluminescence studies of copper doped zinc sulfide nanocrystals

Copper doped zinc sulfide nanoparticles were prepared by chemical precipitation method. The size of the particles was varied by changing the concentration of capping agent. The XRD studies indicate that most of the samples are cubic in nature. The broadening of peaks tends to increase with increasing capping agent concentration showing decrease in particle size. The crystalline size computed using Scherrer formula is found to be in range of 3–10 nm. Absorption spectra show absorption edge in UV region. The edge was found to shift towards shorter wavelength as the capping agent concentration is increased. This indicates increased effective band gap and hence reduced particle size. The nanoparticle size has been estimated in the range 5–10 nm using effective mass approximation model. For electroluminescence (EL) study of ZnS:Cu nanocrystals, the EL cells were prepared by placing ZnS:Cu nanoparticles between SnO₂ coated conducting glass plate and aluminum foil. Alternating voltage of various frequencies was applied and EL brightness (B) at different voltages (V) was measured and reported in this paper.     

Spectroscopic properties of new luminescent system based on vanadate(V) crystal doped with erbium ions

Er³⁺-doped KCaY(VO₄)₂ microcrystalline samples were synthesized using a high temperature solid-state reaction technique. Spectroscopic properties of Er³⁺: KCaY(VO₄)₂ are studied and the nature of emissions is discussed. A strong green and infrared luminescence were observed under excitation at 314 nm in the O²⁻→V⁵⁺ charge-transfer transitions and direct excitation of Er³⁺ ions at 435 nm. A strong emission lines in the blue region are due to the transitions of VO₄³⁻ ions have been observed at 77 K. The Judd-Ofelt parametrization scheme has been applied to the analysis of the room temperature absorption spectra in order to evaluate the intensity parameters, the branching ratios and the radiative lifetimes of the ⁴I_13/2, ⁴I_11/2, ⁴F_9/2 and ⁴S_3/2 emitting levels. The effective cross-section has been calculated for the ⁴I_13/2→⁴I_15/2 transition, indicating that the title compounds is a promising active medium for application in the three-level laser system. The up-conversion emission in Er³⁺: KCaY(VO₄)₂ was investigated at 300 K. The decay profiles of the Stokes and anti-Stokes emissions were measured and the mechanism of up-conversion luminescence is discussed.     

GaAs纳米线晶体结构及光学特性

采用分子束外延技术在N-型Si (111)衬底上利用自催化生长机制外延砷化镓(GaAs)纳米线,对生长的纳米线进行扫描电子显微镜测试,纳米线垂直度高,长度直径均匀度好.对纳米线进行光致发光(photoluminescence, PL)光谱测试,发现低温10 K下两个发光峰P1和P2分别位于1.493 eV和1.516 eV,推断可能是纤锌矿/闪锌矿(WZ/ZB)混相结构引起的发光以及激子复合引起的发光;随着温度升高,发现两峰出现红移,并通过Varshni公式拟合得到变温变化曲线.对纳米线进行变功率PL光谱测试,发现P1位置的峰位随功率增加而蓝移,而P2位置的峰位不变.通过拟合发现P1峰位与功率1/3次方成线性相关,判断可能是WZ/ZB混相结构引起的Ⅱ型发光;同时,对P2位置的峰位进行拟合,P2为激子复合发光.对纳米线进行拉曼光谱测试,从光谱图中发现GaAs WZ结构特有的E_2声子峰,因此证明生长出的纳米线为WZ/ZB混相结构,并通过高分辨透射电子显微镜更直观地观察到纳米线的混相结构.     

Experimental and theoretical studies of electronic energy states of methyl benzoate derivatives

Spectroscopic steady state studies of four monosubstituted derivatives of methyl benzoate dissolved in methylcyclohexane (McH), tetrahydrofuran (THF), ethanol (EtOH) and isopentane-diethyl ether mixture (IP-DE) have been performed at 293 and 77 K. The determined electronic energy values and oscillator strengths are compared with those obtained from quantum chemical calculations. Good agreement between experimental and theoretical energy values is noted. The average value is smaller than 5 percent. A reasonable agreement is noted between intensities of separated bands and oscillator strength of corresponding transitions. The relative ratio of fluorescence to phosphorescence intensity I_fl/I_ph of ortho-substituted compounds dissolved in non-polar, polar and protic solvents is higher than that of the para-substituted derivatives of methyl benzoate. The spectroscopic studies show that methyl ortho-hydroxy benzoate in the excited state S₁ forms H-bonded dimers in the solvents used. At 77 K the dimer fluorescence dominates the phosphorescence emission. The long wavelength absorption band (C) of amino-substituted methyl benzoates consists of two transitions in agreement with our theoretical calculations and a suggestion made by Shabestary and El-Bayoumi [N. Shabestary, M.A. El-Bayoumi, Chem. Phys. Lett. 106 (1984) 107].     

Polarization properties of rectangular lattice photonic crystal fiber

In this paper, polarization properties and propagation characteristics of rectangular lattice photonic crystal fibers with elliptical air-holes are investigated by using the full-vector finite element method with anisotropic perfectly matched layers. Numerical results show that the birefringence of the fiber is induced by asymmetries of the cladding. Moreover, by adjusting its structure parameters, such as the hole pitch Λ, and the air-hole elliptical rate η, we find the optimized design parameters of the fiber with high birefringence (the order of 10⁻²) and limited polarization mode dispersion, operating in a single mode region at an appropriate wavelength range.     

Composite of discotic liquid crystal and gold nanoparticles: A comperative band gap study

Nanocomposites of discotic liquid crystal namely 2, 3, 6, 7, 10, 11-hexabutyloxytryphenylene (HAT4) in existence of variable concentration of gold nanoparticles (GNPs) have been studied at room temperature and zero pressure. The absorption spectra of nanocomposites are captured by a Shimadzu UV–VIS Spectrophotometer, model UV-1800, in the wavelength range 900–200?nm. In this paper using the Tauc’s relation, the absorption spectra fitting method was applied to estimate the optical band gap. Nanocomposites are prepared by mixing of GNPs with four concentrations in pure HAT4 viz. 0.2, 0.6, 1.2 and 3?wt%. From the investigation of absorption spectra, it has been observed that with the enhance of GNPs concentration in pure HAT4 band gap has decreased for lower concentrations but for higher concentration (3?wt%) it increases.     

Electronic energy levels of lithium gadolinium tetraphosphate (LiGdP4O12)

The positions of 15 electronic energy levels above the ground level ⁸S_7/2 of Gd³⁺ in flux-grown single crystals of LiGdP₄O₁₂ have been determined from 4f–4f transitions observed in absorption spectra in the range 190–340 nm at T = 293 K. The experimental energy levels have been compared with theoretical ones obtained by two parameters, F₂ = 392 cm⁻¹ and ζ_4f = 1525 cm⁻¹, in the intermediate coupling approximation.     

Solvent effect on optical properties of hydrated lanthanide tris-acetylacetone

We have studied the optical absorption spectra of trivalent lanthanide(III) β-diketones. The enhancement in intensity of the hypersensitive transitions of Eu(III) ⁵D₀→⁷F₂ and Tb(III) ⁵D₄→⁷F₅ and ⁵D₄→⁷F₂ complexes was observed in various solution mediums. The oscillator strength for the intraconfigurational transitions has been determined using Judd-Ofelt theory. The change in the oscillator strength and band shape with respect to solvent type is rationalized in terms of ligand (solvent) structure and coordination properties. The intensity of hypersensitive transitions is found to be highly influenced in DMF solution. Electronic spectral studies of the Pr(III) and Nd(III) complexes in different solvents, which differ with respect to donor atoms, reveal that the chemical environment around the lanthanide ion has great impact on f-f transitions and any change in the environment in terms of solvent results in modifications of the spectra.     

Raman scattering studies of sodalite for crystal structure and coloration mechanism

Summary Group-theoretical study of the vibrational modes of chlorosodalite [Na₄Al₃(SiO₄)₃]₂ has been carried out for theT _d ¹ space group. The Raman-active modes are evaluated and comparison is made with the experimental results on sodalite. It is shown that the experimental Raman spectrum does not support the structure of sodalite to beT _d ¹ but confirms it to beT _d ¹ . Raman scattering studies were performed on X-ray irradiated As-grown single crystal of chloro-sodalite to identify the coloration mechanism. Enhancement of oxygen twisting and stretching mode intensities on X-ray irradiation indicates the formation of neutral sodium colloidal aggregate during the coloration process. The authors of this paper have agreed to not receive the proofs for correction.     

氧分压对Mg掺杂ZnO薄膜结晶质量和光学特性的影响

利用脉冲激光沉积技术,通过改变沉积过程中的氧气压力,在蓝宝石(0001)基片上制备了一系列ZnMgO合金.通过X射线衍射、反射和透射光谱以及室温和变温荧光光谱,对薄膜的结构和光学性能进行了系统地表征,分析了工作气压对ZnMgO合金薄膜的结晶质量及光学特性的影响.研究结果表明:随着沉积环境中氧气压力的增大,ZnMgO薄膜的结晶质量下降,富氧环境下,与蓝宝石晶格平行的ZnO晶粒的出现是导致薄膜结晶质量下降的主要原因;相对于本征ZnO,不同氧气环境下沉积的ZnMgO薄膜的紫外荧光峰均出现了不同程度的蓝移.随着工 关键词： ZnO Mg掺杂 脉冲激光沉积 薄膜生长 光学特性     

Dielectric and optical properties of polymer-liquid crystal composite

Dielectric properties of polymer-liquid crystal mixture, having constituent polymer, poly-butyl methacrylate (PBMA) and liquid crystal, cholesteryl nonanoate, are reported as a function of frequency and temperature. The measurement has been done in a temperature range of 300-375 K and frequency range of 100 Hz-10 MHz. The dielectric permittivity and dielectric loss shows significant changes with the addition of polymer molecules in liquid crystal. The significant feature of composite formation is that the pure liquid crystal and polymer do not show dielectric relaxation in the frequency range covered, while the composite shows relaxation peak at a particular frequency. The optical transmittance of pure liquid crystal and composite has also been measured and compared.     

Imaging properties of triangular lattice photonic crystal at multi-bands

The propagation of electromagnetic (EM) waves in two-dimensional triangular-lattice photonic crystals (PCs) is investigated through dispersion characteristics analysis and numerical simulation of field pattern. The designed PC structure can exhibit all angle negative refraction in the second and the eighth band. A flat superlen formed from such a PC has been designed and its imaging properties have been investigated systematically. Both in band 2 and band 8, a quite high quality image in the opposite side of the slab can be found.