高压下ZnS的电子结构和性质

运用密度泛函理论体系下的平面波赝势(PWP)和广义梯度近似(GGA)方法，计算研究了闪锌矿结构的ZnS晶体在不同的外界压强下的电子结构. 通过分析发现，随着外界压强的增大，晶格常数和键长在不断缩小，从S原子向Zn原子转移的电荷越来越少，Zn—S键的共价性逐渐增强，Zn原子和S原子的态密度都有不同程度的变化，而且还有向低能量移动的趋势. 当外界压强达到24GPA时，ZnS从直接带隙半导体变成间接带隙半导体，而且随着压强的增大，间接带隙逐渐变小，直接带隙逐渐增大. 关键词： 闪锌矿结构 态密度 能带结构 密度泛函理论     

脉冲激光偏振方向对氮分子高次谐波的影响——基于含时密度泛函理论的模拟

采用含时密度泛函方法,结合赝势模型和电子交换相关作用的广义梯度近似,模拟了氮分子在超强飞秒激光脉冲作用下的高次谐波产生现象,并研究了激光脉冲偏振方向对氮分子高次谐波的影响.结果表明氮分子的高次谐波谱具有典型原子谐波谱的特征;谐波谱强度随着θ(激光偏振方向与分子轴向夹角)的增大而减小.这与J.Itatanl在Nature上报道的实验结果基本一致.     

一种用于电子纸的电泳液的显示性能研究

用有机颜料汉沙黄(P.Y.3)、苏丹黑和合适的稳定剂为原料配制了一种性能稳定的电泳显示液.分析了此电泳显示液中颜料微粒的带电机理及其影响因素,研究了在改变电压方向时反射光谱与吸收光谱的变化及其原因,光谱分析结果表明体系中存在的各种吸附使显示效果受到局限,反射谱与吸收谱的变化在表征器件的显示特性时呈现出一致性,器件的反射光强和反射率在不同波长上有区域选择性,同时对比度也有区域选择性,这决定了在监测器件的响应时应选择的波长范围以及可利用的光源.兼顾灵敏性和测试信号强度的需求,选用峰值波长为470 nm的蓝光二极管为光源,电泳槽的厚度为0.2 mm,用荧光光谱仪监测相同周期不同幅值脉冲电压作用下颜料微粒在493 nm波长处的反射光强的变化,并由示波器记录并输出反射光强随驱动电压的变化,还结合相关理论讨论了驱动电压对器件的反射光强和对比度的影响.     

Temperature and injection current dependent electroluminescence study of GaInP/AlGaInP quantum well laser diode grown using tertiarybutylarsine and tertiarybutylphosphine

GaInP/AlGaInP triple quantum well (TQW) lasers, grown by metalorganic chemical vapor deposition (MOCVD) using tertiarybutylarsine (TBAs) and tertiarybutylphosphine (TBP), were fabricated with a pulsed anodic oxidation (PAO) process. The devices worked at room temperature (RT) with the lowest threshold current density (J_th) of 1.5 kA/cm² ever reported for GaInP/AlGaInP lasers grown using TBAs and TBP. Temperature dependent (35–250 K) electroluminescence (EL) study of the GaInP/AlGaInP laser diode showed almost the same luminescence quenching behavior at a high temperature region (120–250 K), independent of the injection current (100–150 mA). A model involving a nonradiative recombination mechanism was presented to interpret the EL quenching behavior over the experimental temperature range. The nonradiative recombination centers in the Al-containing barrier or cladding layer are believed to contribute to the loss of carriers via nonradiative recombination. PACS 78.60.Fi; 71.20.Nr; 78.67.De; 81.15.Gh; 42.55.Px     

The optical near-field speckles and their first order statistics on the basis of the integral equations of electromagnetic field

Speckle fields are the random light wave distributions produced when the light fields are scattered from random surfaces or a random medium. They appear in many optical phenomena that are related to light propagations[1,2] and have found wide appli-cations in a variety of scientific and technical fields. The examples of the recent impor-tant applications of speckles include the analysis of the movement of the granules[3], the three-dimensional imaging for the microstructures of metal nanocryst…     

Determination of path length difference by low coherence interference spectrum

Path length difference is the key parameter in two-beam interferometer, especially in low coherence interferometer. It determines the visibility of the interference fringes. In this study, we present a method to determine the path length difference between two arms of a fiber optic Mach–Zehnder interferometer by evaluating the peaks of power distribution of the interference spectrum with a wide band light source. The experimental results are in close agreement with the theoretical calculations.     

First-Principles Study on the Electronic Structures for Y^3＋：PbWO4 Crystals

The possible defect models of Y^3＋：PbWO4 crystals are discussed by defect chemistry and the most possible substituting positions of the impurity Y^3＋ ions are studied by using the general utility lattice program （GULP）. The calculated results indicate that in the lightly doped Y^3＋ ：PWO crystal, the main compensating mechanism is [2Ypb^＋ ＋ VPb^2-], and in the heavily doped Y^3＋ ：PWO crystal, it will bring interstitial oxygen ions to compensate the positive electricity caused by YPb^＋, forming defect clusters of [2Ypb^＋ ＋Oi^2-] in the crystal. The electronic structures of Y3＋ ：PWO with different defect models are calculated using the DV-Xα method. It can be concluded from the electronic structures that, for lightly doped cases, the energy gap of the crystal would be broadened and the 420nm absorption band will be restricted; for heavily doped cases, because of the existence of interstitial oxygen ions, it can bring a new absorption band and reduce the radiation hardness of the crystal.     

Experimental study on generation of high energy few cycle pulses with hollow fiber filled with neon

25 fs pulses with energy up to 0.8 mJ from a multi-pass amplifier system have been spectrally broadened from 460 nm to 950 nm due to strong self-phase modulation (SPM) effect in a gas filled hollow fiber. Using a set of chirped mirrors, the ultra-broadband dispersion compensation was achieved, and the compressed pulses reached their transform limit. Under optimized conditions we achieved pulses with duration of 5.1 fs and with energy of 400 μJ, corresponding to the peak power up to 80 GW. Supported by the National Natural Science Foundation of China (Grant Nos. 60608003, 60490280, 60225005 and 60621063)     

Confining analyte droplets on visible Si pillars for improving reproducibility and sensitivity of SALDI-TOF MS

Analytical and Bioanalytical Chemistry - We present a universal method to efficiently improve reproducibility and sensitivity of surface-assisted laser desorption/ionization time of flight mass...     

Porphyrin‐containing Polyimide with Enhanced Light Absorption and Photocatalysis Activity

A series of porphyrin‐containing polyimide (PI) photocatalysts were synthesized by a one‐step solvothermal method. Characterization results revealed that porphyrin was uniformly coupled into the PI framework through covalent bonding and the visible‐light absorption was greatly improved. The photodegradation activity of porphyrin‐containing PIs for methyl orange (MO) under visible light was enhanced significantly, with the highest pseudo‐first‐order rate constant 35 times higher than that of neat porphyrin and 10 times higher than that of porphyrin‐free PI. The enhancement is mainly attributed to an increased light harvesting accompanied by a varied HOMO level, which was clarified by control experiments, characterizations and theoretical calculations. This work provides an insight into multiple effects of dye molecules in dye‐containing heterogeneous photocatalysts.