Peculiarities of resonant interaction in paired impurity centers of 2-fluoronaphthalene in naphthalene

Abstract

Fluorescence and absorption spectra of the 2-fluoronaphthalene admixtures in naphthalene were studied at low temperature (T?=?4.2 К). Two types of pairwise impurity centers were formed at admixture concentrations of more than 1?wt%. Polarization of absorption bands was detected; these spectra were determined by resonance interactions between molecules of the impurity center. Resonant splitting of electronic levels for the translationally nonequivalent molecules in the unit cell of the naphthalene crystal was analyzed for the case, when one molecule was in the similar phase with the incident light wave and the other one was in antiphase.     

Metastable states in high carbon C–(Fe,Ni, Co) films obtained by three-electrode ion-plasma sputtering

Abstract

The effect of ion-plasma deposition on the structure of high-carbon films (at. %) Fe–(20–84) % С, Co–(5–52) % С, Ni–(7–61) % С was investigated. The lattice periods and crystallite sizes of nonequilibrium phases in the as-deposited state and after heating are determined. The temperatures of the beginning and end of the decay of metastable phases during heating at a constant speed are established. The transition from an amorphous to an equilibrium crystalline state in Fe–C films passes through the stage of formation and subsequent decomposition of an intermediate, metastable hcp phase of variable composition. The electrical and hysteretic magnetic properties of the films were measured in the as-deposited state and after heat treatment. The compositions and conditions for producing films with low values of the temperature coefficient of electrical resistance and high coercive force are established. Thus, high-carbon films of Ni–61% C in the as-depoteted state and Fe–69% C films after heating to 900?K are characterized by small TCR values (± 10^?6 К^?1) over a wide temperature range.     

Combined Spectroscopic and TD-DFT Analysis to Elucidate Substituent and Acidochromic Effects in Organic Dyes: A Case Study on Amino- versus Nitro-Substituted 2,4-Diphenylquinolines

A combined spectroscopic and TD-DFT case study was performed, to identify a robust method to calculate the complex near UV/Vis absorption spectra of various amino- vs. nitro-substituted 2,4-diphenylquinolines, which vary strongly under neutral and successively acidic conditions. For this, different DFT functionals were tested for geometry optimization and the TD part to calculate the neutral and different protonated species in a fast screening approach, i. e. using single point calculations in an implicit solvent. Offset-corrected M06HF, hitherto only applied to polymers, was identified as a suitable method to reproduce the absorption spectra in a reasonable fashion for all different substitution pattern and all different protonated species at different pH values; moreover, the method properly predicts the energetic ordering of low-lying n-π* and ππ* transitions, which is decisive for the non-/emissive nature of the different compounds. In all, this might provide a valuable tool for computer-aided design of related classes of compounds.     

CaLuBO4∶Tb^3+荧光粉的制备及发光性质

采用高温固相反应法合成了不同Tb^3+掺杂浓度的CaLuBO4∶xTb^3+荧光粉,研究了样品的晶体结构和发光性质。在紫外光激发下,样品的发射光谱由Tb3+离子的5D3→7FJ(J=6,5,4)和5D4→7FJ′(J′=6,5,4,3)特征发射组成,其中位于545 nm和554 nm附近的5D4→7F5跃迁发射强度最大。荧光粉的激发光谱是由位于紫外区的Tb3+的4f-5d和f-f跃迁构成的。研究了Tb3+浓度对样品发光性质的影响。测量并分析了CaLuBO4∶xTb^3+荧光粉的5D3能级和5D4能级荧光寿命。结果表明,CaLuBO4∶xTb^3+是一种适于紫外激发的新型黄绿光荧光粉。     

Effects of hydroxyl groups and hydrogen passivation on the structure,electrical and optical properties of silicon carbide nanowires

The effects of hydrogen and hydroxyl passivation on the structure, electrical and optical properties of SiCNWs were investigated. The passivation performance of different atoms (groups) were discussed by analyzing the distribution of electronic states and the polarity of chemical bonds. The results show that passivation can improve the stability of SiCNWs structure, and the effect of hydroxyl is better than hydrogen passivation. And hydrogen and hydroxyl passivation both increase the band gap of SiCNWs, and the changing trend of band gap is relevant to the polarity of the covalent bond formed by the passivation of surface atoms. Moreover, passivation enhances the stability of the optical properties of SiCNWs, resulting in narrowing of light absorption, photoconductivity and other spectra, and the response peak shifts to the deep ultraviolet region, which means that hydrogen or hydroxyl passivation of SiCNWs is likely to be a candidate material for deep ultraviolet micro-nano optoelectronic devices.     

Tunable electronic and optical properties of SnC/BAs heterostructure by external electric field and vertical strain

Based on the first-principles method, we investigate the electronic structure of SnC/BAs van der Waals (vdW) heterostructure and find that it has an intrinsic type-II band alignment with a direct band gap of 0.22 eV, which favors the separation of photogenerated electron–hole pairs. The band gap can be effectively modulated by applying vertical strain and external electric field, displaying a large alteration of band gap via the strain and experiencing an indirect-to-direct band gap transition. Moreover, the band gap of the heterostructure varies almost linearly with external electric field, and the semiconductor-to-metal transition can be realized in the presence of a strong electric field. The calculated band alignment and the optical absorption reveal that the SnC/BAs heterostructure could present an excellent light-harvesting performance. Our designed heterostructure is expected to have great potential applications in nanoelectronic devices and photovoltaics and optical properties.     

Physical properties of Pb doped ZnS thin films prepared by ultrasonic spray technique

In the present work, high quality Pb doped ZnS thin films were deposited on glass substrates at 450°C using spray ultrasonic technique. The dependence of the structural, morphological and optical properties of the films on the lead (Pb) doping amount was investigated by means of X-ray diffraction (XRD), scanning electron microscopy (SEM), UV–vis–NIR spectrophotometry, and four-point method. The improvement of the obtained Pb:ZnS thin films properties were discussed as a function of Pb concentration (0.5 to 2 at.%). The average crystallite size of Pb:ZnS was found in the range of 25–37 nm. The scanning electron microscopy (SEM) reveals that the films are continuous, homogeneous and dense. The UV–vis–NIR spectroscopy characterizations demonstrated that all the films exhibit good transmittance (60–70%) in the visible region and their optical band gap energy ($E_{\mathrm{g}}$) changes from 3.92 to 3.6 eV. The films electrical resistivity showed an apparent dependence on Pb content.     

Tensile properties of microtubules: A study by nonlinear molecular structural mechanics modelling

A nonlinear molecular structural mechanics (MSM) model is proposed in this paper for studying the tensile properties of microtubules (MTs). In the nonlinear MSM models, the interactions between tubulin monomers in MTs are treated as nonlinear axial and torsional springs, whose stiffness coefficients are extracted from all-atom molecular dynamics simulations. The Young's modulus and fracture properties of MTs under tension extracted from the present nonlinear MSM models are found to agree well with the existing simulation and experiment results, which shows the efficiency and accuracy of the proposed nonlinear MSM models. In addition, the nonlinear MSM models are also extended to investigate the tensile properties including Young's modulus and fracture strain of MTs possessing lattice defects. The results obtained from nonlinear MSM models are utilized to develop a predictive equation for quickly predicting the tensile properties of MTs with different lattice defect levels.