Structural,optical and photocatalytic properties of (Mg,Al)-codoped ZnO powders prepared by sol–gel method

Structural and optical properties of 1 at % Al-doped Zn_1−xMg_xO (x=0–8%) powders prepared by sol–gel method were systematically investigated by means of X-ray diffraction, scanning electron microscopy, ultraviolet–visible absorbance measurement, photoluminescence and Raman scattering spectra. All the powders retained the hexagonal wurtzite structure of ZnO. The band gap and near band emission energies determined from absorbance and photoluminescence spectra increased linearly with increasing Mg content, respectively, which implied that the Mg worked effectively on ZnO band gap engineering, irrespective of Al codoping. However, according to the PL and Raman scattering studies, for the sample of x=8%, the Al doping efficiency was decreased by higher Mg codoping. On the other hand, the effect of Mg codoping on photocatalytic degradation of methylene orange was explored experimentally. The substitution of Mg ions at Zn sites shifted the conduction band toward higher energies and then enhanced the photocatalytic activity, while the incorporation of interstitial Mg ions and decreased Al doping efficiency for higher Mg doping sample (x=8%) reduced the photocatalytic activity.     

Molecules relevant for organic photovoltaics: a range-separated density functional study

Accurate determination of both fundamental and optical gap is necessary for designing molecules relevant for organic photovoltaics. Here, we study how range-separated density functionals reproduce frontier orbital energies, HOMO (highest occupied molecular orbital)–LUMO (lowest unoccupied molecular orbital) gaps, and optical gaps for molecules relevant for organic photovoltaics. In this study, we consider 12 different range-separated density functional for computing HOMO energy, HOMO–LUMO gap, and optical gap which are compared with available experimental and reported GW values. We found that the reproduction of desired photovoltaic properties primarily depend on range separation parameter. Moreover, the tested functionals are comparable with OT-BNL functional.     

一种基于本体的语义检索设计与实现

基于语义检索的目的,结合成语典故本体的构建,设计了一个基于成语典故本体的语义检索模型,阐述了检索模型中用户界面模块、数据存储模块、查询分析模块和检索分析模块的功能;分析了系统中的本体构建技术、分词技术及检索技术,设计并实现了词语相似度及概念相似度算法;通过语义检索系统的实验,得到较高的查全率和查准率.     

Pb(Mg1/3Nb2/3)O3-0.3PbTiO3单晶紫外可见近红外光学性质

通过温度依赖的透射和反射光谱研究了在准同型相界附近的Pb(Mg_(1/3)Nb_(2/3))O_3-0.3PbTiO_3(PMN-0.3PT)单晶光学性质.这种禁带宽度随温度范围不同变化规律不同现象,揭示了PMN-PT单晶温度依赖的复杂相结构.禁带宽度Eg在303 K是3.25 e V,临界点Ea是3.93 e V,临界点Eb是4.65 e V,它们随着温度的上升而下降,在453 K禁带宽度Eg是3.05 eV,临界点Ea是3.57 eV,临界点Eb是4.56 eV.这三个跃迁能量Eg、Ea、Eb分别对应从O 2p到Ti d、Ni d、Pb 6p轨道跃迁.它们随温度上升而下降的变化规律可以用晶格热膨胀和电子声子相互作用理论来解释.通过Tauc-Lorentz色散模型拟合得到了303 K到453 K温度范围的Pb(Mg_(1/3)Nb_(2/3))O3-0.3PbTiO_3单晶光学常数及其随温度的变化规律,发现折射率n随着温度的升高而升高.     

镧掺杂BiGaO3多晶薄膜光学性质

采用溶胶-凝胶技术在Pt/Ti/SiO_2/Si衬底上制备了不同镧掺杂浓度BiGaO_3(Lx BGO,0≤x≤0.1)薄膜.X-射线衍射(XRD)表明该属于正交晶系的多晶薄膜,原子力显微镜(AFM)图像显示样品表面具有很好的平整性.采用椭圆偏振技术对其光学性质进行了详细的研究,发现其光学常数符合Adachi色散模型.进一步发现其禁带宽度随着镧掺杂浓度的增加而增加,该规律与理论预言相吻合.有关LxBGO材料的研究为铋基光电器件如紫外探测器的实现提供物理基础支持.     

用于速调管的一维光子晶体圆柱腔分析

运用ISFEL3D软件对一维光子晶体圆柱腔和金属圆柱腔进行仿真和分析。研究结果表明,一维光子晶体圆柱腔中与TM010模相邻的TM910模只存在于最外层介质中,频率间隔为213 MHz,不会影响TM010模;一维光子晶体圆柱腔的特性阻抗(94.9Ω)比金属圆柱腔(129Ω)要小,但均匀性要好;在一维光子晶体圆柱腔两端连接漂移管后,TM010模所受影响很小,说明一维光子晶体圆柱腔具有较强的抗干扰能力,这是将一维光子晶体圆柱腔应用在高射频段速调管方面的前提条件。     

Thermal stability,morphology and electronic band gap of Zn(NCN)

The thermal behavior of zinc carbodiimide Zn(NCN) was examined in the temperature range between 200 and 1100 °C in Ar atmosphere. The material starts to partially decompose at about 800 °C. Heat treatment at temperatures beyond 800 °C results in the formation of the byproducts nitrogen-containing bamboo-like multiwall carbon-nanotubes of 20–50 nm in diameter due to a partial decomposition of Zn(NCN) into dicyan (CN)₂, zinc and nitrogen gas followed by the polymerization of the former product to paracyanogen (CN)_n. At 1100 °C, the yield of the residual carbodiimide depends on the dwelling time and the initial amount of powder used for pyrolysis. One hour dwelling at 1100 °C yields ∼50% of the Zn(NCN) separated as pure material. Temperature-induced change in the band structure, namely indirect-to-direct band gap transition, is registered when compared the Zn(NCN) at room temperature with the residual material annealed at 1100 °C. The transition from indirect (E_g = 4.32 eV) to direct band gap (E_g = 4.93 eV) is due to the thermal annealing process which results in healing of crystal defects.     

Quantum chemical study of IrFn (n = 1–7) clusters: An investigation of superhalogen properties

In present investigation, the interactions of iridium (Ir) atom with fluorine (F) atoms have been studied using the density functional theory. Up to seven F atoms were able to bind to a single Ir atom which resulted in increase of electron affinities successively, reaching a peak value of 7.85 eV for IrF₇. The stability and reactivity of these clusters were analyzed by calculating highest occupied molecular orbital (HOMO)–LUMO gaps, molecular orbitals and binding energies of these clusters. The unusual properties of these clusters are due to the involvement of inner shell 5d‐electrons, which not only allows IrF_n clusters to belong to the class of superhalogens but also shows that its valence can exceed the nominal value of 2. © 2012 Wiley Periodicals, Inc.     

The optimal cell gap determination of a liquid crystal wavefront corrector from a single photoelectric measurement

It has been a crucial technique to improve the dynamic response characteristics of a liquid crystal wavefront corrector (LCWFC) with optimal cell gap since the LCWFC needs at least 2π (or π) phase modulation in adaptive optics systems (AOSs). We have given a complete process for obtaining the optimal cell gap accurately from a single photoelectric measurement, which can be conducted with a liquid crystal (LC) cell of any known thickness. This method has been analysed theoretically and confirmed experimentally by using a wedge-shaped cell; the experimental results match very well with the theoretical analysis. The response time of an optimal gap cell can be a novel evaluation method of response performance of LC materials.     

Copper-containing dendromesogens: the influence of the metal on the mesomorphism

The synthesis and liquid crystalline behaviour of the first and second generations of a dendrimeric structure based on poly(propyleneimine)(DAB-dendr(NH₂)_x) are reported. 4-(4-n-Alkoxybenzoyloxy)salicylaldehydes are used as mesogenic moieties attached at the peripheral amino groups of the dendrimers giving rise to dendromesogens with four and eight mesogenic branches. From these dendromesogens, considered as organic ligands, were prepared six metal-containing dendrimers which incorporate two or four copper atoms in their structures. All the dendrimeric ligands and three of the metal-containing dendrimers exhibit liquid crystalline properties which were studied by optical microscopy, DSC, X-ray diffraction and EPR spectroscopy.