硫钒铜矿化合物电子结构和电致变色特性的第一原理研究

基于密度泛函的第一原理赝势平面波方法,计算晶体结构、电子结构和光学性质,研究硫钒铜矿化合物Cu₃VS₄、Cu₃NbS₄和Cu₃TaS₄的电子输运及电致变色特性,探讨作为透明半导体材料应用于太阳能电池和电致变色器件的可能性.电子结构的计算表明这类化合物是间接带隙半导体,其电子能带的导带底和价带顶分别位于布里渊区的X点和R点.价带顶的电子本征态主要来自于Cu原子的d电子轨道,而导带底电子态主要来源于VB族元素原子的d电子轨道.能带结构、电荷布居分析、电子局域化函数和光吸收及反射谱的计算表明这些硫钒铜矿化合物属于极性共价半导体,具有较高的电荷迁移率和优良的电致变色特性,可应用于高效电致变色器件.     

Synthesis of NiCo2S4 nanospheres/reduced graphene oxide composite as electrode material for supercapacitor

The NiCo₂S₄ nanospheres arrayed on the surface of reduced graphene oxide (rGO) was fabricated via one-step hydrothermal method. The effect of initial feeding mass of Ni(NO₃)₂·6H₂O and Co(NO₃)₂·6H₂O to rGO on the microstructure and electrochemical performance of the as-prepared composites was studied. The results indicated that the specific capacitances of the composites were first increased and then reduced due to the aggregation of NiCo₂S₄ nanospheres. NiCo₂S₄ nanospheres/rGO composites exhibited a remarkable specific capacitance of 1406 F/g and excellent cyclic stability of 82.36% at the current density of 1 A/g, which were better than those of individual NiCo₂S₄ (792 F/g and 64.77%) counterpart. These results showed that the as-prepared NiCo₂S₄ nanospheres/rGO composites were outstanding candidate for electrode material of supercapacitors.     

Design of broadband achromatic metasurface device based on phase-change material Ge2Sb2Te5

Based on the phase-change material Ge₂Sb₂Te₅ (GST), achromatic metasurface optical device in the longer-infrared wavelength is designed. With the combination of the linear phase gradient GST nanopillar and the adjustment of the crystalline fraction m value of GST, the polarization insensitive achromic metalenses and beam deflector metasurface within the longer-infrared wavelength 9.5 μm to 13 μm are realized. The design results show that the achromatic metalenses can be focused on the same focal plane within the working waveband. The simulation calculation results show that the full-width at half-maximum (FWHM) of the focusing spot reaches the diffraction limit at each wavelength. In addition, the same method is also used to design a broadband achromatic beam deflector metasurface with the same deflection angle of 19°. The method proposed in this article not only provides new ideas for the design of achromatic metasurfaces, but also provides new possibilities for the integration of optical imaging, optical coding and other related optical systems.     

Dynamic magnetic properties of the kinetic cylindrical Ising nanotube

The nature (time variation) of response magnetizations m(wt) of the kinetic cylindrical Ising nanotube in the presence of a periodically varying external magnetic field h(wt) is studied by employing the effective-field theory (EFT) with correlations as well as the Glauber-type stochastic dynamics. We have determined the time variations of m(wt) and h(wt) for various temperatures, and investigated the dynamic magnetic hysteresis behavior. Temperature dependence of the dynamic magnetizations, hysteresis loop areas and correlations are investigated in order to characterize the nature (first- or second-order) of the dynamic transitions as well as to obtain the dynamic phase transition temperatures. We also present the dynamic phase diagrams in the three different planes and compare the results of the equilibrium and nonequilibrium states. The phase diagrams exhibit dynamic tricritical, isolated critical, multicritical and triple points. The results are in good agreement with some experimental and theoretical results.     

Surface-enhanced Raman scattering effect of gold nanoparticle arrays: The influence of annealing temperature,excitation power and array thickness

Gold nanoparticle arrays are fabricated for surface-enhanced Raman scattering (SERS) and the effect of the annealing temperature, the thickness of nanoparticle array and the exciting power on the SERS signals are investigated. The particle distribution and particle size are dense and uniform on the glass substrate when the 10 nm gold film was annealed at 250 °C and strong SERS signals for Rhodamine 6G were achieved via a 532 nm excitation with a 10 mW power. The SERS signal at 1650 cm⁻¹ is enhanced more than 10 times as compared to that of the gold film without annealing. The strong SERS behavior of gold nanoparticle arrays may broaden the SERS applications in biomedical and analytical chemistry.     

Effect of Co2+ on the growth,optical properties and laser damage threshold of potential nonlinear optical l-alanine single crystal

Good transparent bulk single crystals of pure l-alanine (LA) and cobalt doped LA crystals have been synthesized and successfully grown by slow-cooling method from their aqueous solutions. The concentration of metal dopants in the mother solution with 0.5 mol% for cobalt was carried out individually and crystals were obtained with well defined morphology. The as grown metal doped and pure single crystals were characterized by single crystal XRD studies which confirm that the incorporation of metallic dopants has not changed the basic structure of the parent crystal. The absorption of these crystals was analyzed and the result confirms that they possess low absorption in the range 230–1100 nm. Fourier transform infrared (FTIR) spectroscopy was carried out to investigate the molecular vibrations of these crystals and to confirm the incorporation of the dopants. The thermal properties have been studied by TGA/DTA curves. The EDAX measurement and surface morphology were studied for pure and metal doped LA crystals. The second harmonic generation (SHG) signals were observed using Nd: YAG laser with fundamental wavelength of 1064 nm in pure and metal doped crystals. The laser damage threshold was measured for pure and metal doped LA crystals and also tested by using a Q-switched Nd: YAG laser showed enhanced LDT value for metal (Co²⁺) doped LA crystal compared to pure LA crystal due to the metallic substitutions thus proving their useful candidature for nonlinear optical applications.     

Indentation studies on 〈1 0 0〉, 〈0 0 1〉 and 〈1 0 1〉 face of ammonium dihydrogen phosphate (ADP) single crystals: A novel nonlinear optical material

In the present work, Vickers microhardness measurements were carried out on different faces i.e. (1 0 0), (0 0 1) and (1 0 1) of ammonium dihydrogen phosphate (ADP) single crystals grown by slow evaporation solution technique at room temperature in the load ranging from 0.2 to 2 N. The obtained results show that the load independent hardness values are 0.8, 0.7 and 0.66 GPa, respectively at different faces of ADP crystal. From the crack length measurements, the fracture toughness values (K_c) was estimated using Evans and Anstis model and the present studies suggest that Evans model is more relevant when compared to Anstis model. The load variation of some mechanical properties viz. brittle index number (B_i) and yield strength (σ_y) for ADP have also been calculated for the first time.     

Development and validation of a new LBM-MRT hybrid model with enthalpy formulation for melting with natural convection

This article presents a new model to simulate melting with natural convection of a phase change material. For the phase change problem, the enthalpy formulation is used. Energy equation is solved by a finite difference method, whereas the fluid flow is solved by the multiple relaxation time (MRT) lattice Boltzmann method. The model is first verified and validated using the data from the literature. Then, the model is applied to a tall brick filled with a fatty acid eutectic mixture and the results are presented. The main results are (1) the spatial convergence rate is of second order, (2) the new model is validated against data from the literature and (3) the natural convection plays an important role in the melting process of the fatty acid mixture considered in our work.     

On the wellposedness of constitutive laws involving dissipation potentials

We consider a material with memory whose constitutive law is formulated in terms of internal state variables using convex potentials for the free energy and the dissipation. Given the stress at a material point depending on time, existence of a strain and a set of inner variables satisfying the constitutive law is proved. We require strong coercivity assumptions on the potentials, but none of the potentials need be quadratic.

As a technical tool we generalize the notion of an Orlicz space to a cone ``normed' by a convex functional which is not necessarily balanced. Duality and reflexivity in such cones are investigated.