锗烯与异硫氰酸反应机理的量子化学研究

采用密度泛函理论B3LYP方法研究了GeH2自由基与HNCS的反应机理,并在B3LYP/6-311++G**水平上对反应物,中间体,过渡态进行了全几何参数优化,通过频率分析和IRC确定中间体和过渡态。为了得到更精确的能量值,用QCISD(T)/6-311++G**方法计算了各个驻点的单点能,计算结果表明单重态的锗烯与异硫氰酸的反应有抽提硫、插入N-H键、抽提亚氨基的路径,而经由三元环中间体的抽提硫反应GeH2+HNCS→IM3→TS2→IM4→TS3→IM5→GeH2S+HNC(P1),反应能垒最低,为主反应通道,甲锗硫醛和异氰氢酸为主产物。锗烯经由四元环中间体抽提硫的反应为竞争反应通道。     

CF2自由基与HNCO反应机理的量子化学研究

采用密度泛函理论B3LYP 方法研究了CF2 自由基与HNCO 的反应机理, 并在B3LYP/6-311＋＋G**水平上对反应物、中间体、过渡态进行了全几何参数优化, 通过频率分析和内禀反应坐标(IRC)确定了中间体和过渡态.为了得到更精确的能量值, 又用CCSD(T)/6-311＋＋G**方法计算了在B3LYP/6-311＋＋G**水平优化后的各个驻点的相对能量. 根据统计热力学及用Winger校正的Eyring过渡态理论,利用自编程序,计算不同温度下低势垒反应的平衡常数和速率常数.计算结果表明单重态的CF2 自由基与HNCO 的反应有四条反应通道, 三重态的CF2 自由基与HNCO 的反应有两条反应通道.其中单重态反应通道CF2＋HNCO→1IM1→1TS1→1IM2→1TS2→1IM3→CF2NH＋CO(P1)为主反应通道.三重态反应通道CF2＋HNCO→36IM1→36TS1→36IM2→HCF2+NCO(3P5)为主反应通道.     

Influence of small-molecule material on performance of polymer solar cells based on MEH-PPV:PCBM blend

In this work,the influence of a small-molecule material,tris(8-hydroxyquinoline) aluminum (Alq 3),on bulk het-erojunction (BHJ) polymer solar cells (PSCs) is investigated in devices based on the blend of poly(2-methoxy-5-(2-ethylhexyloxy)-1,4-phenylenevinylene) (MEH-PPV) and [6,6]-phenyl-C 61-butyric acid methyl ester (PCBM).By dop-ing Alq 3 into MEH-PPV:PCBM solution,the number of MEH-PPV excitons can be effectively increased due to the energy transfer from Alq 3 to MEH-PPV,which probably induces the increase of photocurrent generated by excitons dissociation.However,the low carrier mobility of Alq 3 is detrimental to the efficient charge transport,thereby blocking the charge collection by the respective electrodes.The balance between photon absorption and charge transport in the active layer plays a key role in the performance of PSCs.For the case of 5 wt.% Alq 3 doping,the device performance is deteriorated rather than improved as compared with that of the undoped device.On the other hand,we adopt Alq 3 as a buffer layer instead of commonly used LiF.All the photovoltaic parameters are improved,yielding an 80% increase in power conversion efficiency (PCE) at the optimum thickness (1 nm) as compared with that of the device without any buffer layer.Even for the 5 wt.% Alq 3 doped device,the PCE has a slight enhancement compared with that of the standard device after modification with 1 nm (or 2 nm) thermally evaporated Alq 3.The performance deterioration of Alq 3-doped devices can be explained by the low solubility of Alq 3,which probably deteriorates the bicontinuous D-A network morphology;while the performance improvement of the devices with Alq 3 as a buffer layer is attributed to the increased light harvesting,as well as blocking the hole leakage from MEH-PPV to the aluminum (Al) electrode due to the lower highest occupied molecular orbital (HOMO) level of Alq 3 compared with that of MEH-PPV.     

一种新型稀土配合物Eu(TTA)(2NH_2-Phen)_3的发光特性研究

合成了一种新型的稀土配合物Eu(TTA)(2NH_2-Phen)_3,将其作为掺杂物与基质聚乙烯基咔唑(PVK)按照不同质量比混合共溶,旋涂成膜.测量了混合薄膜的光致发光光谱,确认了所合成的Eu(TTA)(2NH_2H-Phen)_3具有发射荧光的能力,进而将其应用于电致发光器件中.还制备了以PVK:Eu(TTA)(2NH_2-Phen)_3为发光层,器件结构为ITO/PVK:Eu(TTA)(2NH_2-Phen)3/2,9-dimethy1-4,-diphenyl-1,10-plaenan thmline(BCP)/8-hydroxyquinoline aluminum(Alq_3)/Al的多层器件,得到了 Eu~(3+)的红色电敛发光.研究不同掺杂浓度时器件发光光谱的变化及PVK的发射光谱与Eu(TTA)(2NH_2-Phen)_3的吸收光谱的交叠情况,证明了混合薄膜中Eu~(3+)电致发光机理主要足载流子的直接俘获.     

基于RapidIO技术的网络交换板卡的设计与实现

为了满足新的信号处理平台使用RapidIO技术来进行重构的要求,实现DSP芯片在信号处理板之间和机箱之间的动态连接配置,提出了一种基于RapidIO的网络交换板卡的设计和实现方式。板卡使用TSI578交换芯片构成RapidIO交换机,来实现信号处理板和网络交换板之间的RapidIO数据包路由交换;使用千兆以太网和光纤来实现机箱间的互连;使用FPGA芯片来实现RapidIO和千兆以太网、光纤数据之间的协议转换。应用结果表明,利用该网络交换板能够很好的实现DSP芯片在板卡间与机箱间的互连重构。     

Enhanced performance in organic photovoltaic devices with a KMnO4 solution treated indium tin oxide anode modification

<正>The properties of poly（3-hexylthiophene）:（6,6）-phenyl C₆₁ butyric acid methyl ester（P3HT:PCBM） organic photovoltaic devices（OPVs） with an indium tin oxide（ITO） anode treated by a KMnO₄ solution are investigated.The optimized KMnO₄ solution has a concentration of 50 mg/L,and ITO is treated for 15 min.The modification of ITO anode results in an enhancement of the power conversion efficiency（PCE） of the device,which is responsible for the increase of the photocurrent.The performance enhancement is attributed to the work function modification of the ITO substrate through the strong oxygenation of KMnO₄,and then the charge collection efficiency is improved.     

Enhanced performance in organic photovoltaic devices with KMnO4 solution treated indium tin oxide anode modification

The properties of poly(3-hexylthiophene):(6,6)-phenyl C₆₁ butyric acid methyl ester (P3HT:PCBM) organic photovoltaic devices (OPVs) with indium tin oxide (ITO) anode treated by KMnO₄ solution are investigated. The optimized KMnO₄ solution has a concentration of 50 mg/L, and ITO is treated for 15 min. The modification of ITO anode results in an enhancement of the power conversion efficiency (PCE) of the device, which is responsible for the increase of the photocurrent. The performance enhancement is attributed to the work function modification of the ITO substrate through the strong oxygenation of KMnO₄, and then the charge collection efficiency is improved.     

Si3N4做电子加速层的聚[2-甲氧基-5-(2-乙基-己氧基)-1,4-苯撑乙烯撑]固态阴极射线发光

用Si3N4作为电子加速层制备了固态阴极射线发光器件,其中发光层为聚[2-甲氧基-5-(2-乙基-己氧基)-1,4-苯撑乙烯撑](MEH-PPV).在交流电压的驱动下,实现了MEH-PPV的固态阴极射线发光.与SiO2做电子加速层的器件进行了对比研究,两种器件在交流电场的驱动下都得到了波峰位于417 nm的短波长发光峰,它来自有机物中电子从最低未占分子轨道到最高占据分子轨道的直接复合发光,这进一步证明了固态阴极射线理论的正确性.在交流高场下比较了Si3N4和SiO2的电子加速能力,发现SiO2的电子加速能力要优于Si3N4的电子加速能力.     

基于体视显微镜的测量系统标定研究

微观三维变形测量系统在工程上有广泛的应用。本文构建了体视显微镜双相机微观图像采集与测量系统,可以实现对微小物体形貌、位移、变形的全场测量。微观三维变形的测量精度与成像系统的畸变模型存在密切的关系。本文采用了考虑多种不确定情况的畸变模型,能很好地表达体视显微镜测量系统的成像误差,并设计了点阵式标定模板和精密的平动平台,实现了基于Tsai标定的自动标定算法。实验表明,体视显微镜测量系统可以在各种放大倍数下稳定工作,标定的精度得到很大的提高,并给出了在不同放大倍数下对规则圆柱体的形貌和直径的测量结果。     

分段线性光谱分类器的优化算法设计

快速准确地识别污染气体种类是光谱法环境监测技术对分类器的基本要求。分段线性分类器简单、计算量小,可以较好的逼近非线性分界面。文章根据最大化分类间隔的思想,结合分段线性分类器和线性支持向量机,设计了单边分段线性分类器优化算法。对某气体模拟剂光谱的分类实验表明,经过优化算法训练的分段线性分类器可以用较少的超平面逼近非线性分界面,而且得到更高的识别准确率。