Theoretical study on the mechanism for the excited-state double proton transfer process of an asymmetric Schiff base ligand

Excited-state double proton transfer (ESDPT) in the 1-[(2-hydroxy-3-methoxy-benzylidene)-hydrazonomethyl]-naphthalen-2-ol (HYDRAVH₂) ligand was studied by the density functional theory and time-dependent density functional theory method. The analysis of frontier molecular orbitals, infrared spectra, and non-covalent interactions have cross-validated that the asymmetric structure has an influence on the proton transfer, which makes the proton transfer ability of the two hydrogen protons different. The potential energy surfaces in both S₀ and S₁ states were scanned with varying O-H bond lengths. The results of potential energy surface analysis adequately proved that the HYDRAVH₂ can undergo the ESDPT process in the S₁ state and the double proton transfer process is a stepwise proton transfer mechanism. Our work can pave the way towards the design and synthesis of new molecules.     

Mn4+掺杂的新型铝酸盐红色长余辉材料

用高温固相法合成了红色长余辉发光材料LiAl₅O₈:Mn⁴⁺,Li₅AlO₄:Mn⁴⁺,LiAlO₂:Mn⁴⁺,发现前两种材料有红色余辉,这方面并没有报道过,并对这两种材料的发光性能作了研究,指明了不同基质中发光强弱不同原因。对不同Mn⁴⁺掺杂浓度的材料做了浓度依赖关系研究,确认Mn⁴⁺的发光是²E→⁴A₂的跃迁。Mn⁴⁺的发光是个宽带谱,材料在紫外区有强的吸收,发射谱范围可达620~770nm,峰值在675nm。对长余辉机制进行了探讨。     

Deep level transient spectroscopy investigation of deep levels in CdS/CdTe thin film solar cells with Te:Cu back contact

Deep levels in Cds/CdTe thin film solar cells have a potent influence on the electrical property of these devices. As an essential layer in the solar cell device structure, back contact is believed to induce some deep defects in the CdTe thin film. With the help of deep level transient spectroscopy (DLTS), we study the deep levels in CdS/CdTe thin film solar cells with Te:Cu back contact. One hole trap and one electron trap are observed. The hole trap H1, localized at E_v+0.128~eV, originates from the vacancy of Cd (V_Cd. The electron trap E1, found at E_c-0.178~eV, is considered to be correlated with the interstitial Cu_i⁼ in CdTe.     

水雾红外隐身的冷/热目标效应

人工水雾对抗红外成像制导导弹时,会因为蒸发对流强、辐射热流弱而使水雾形成冷目标;也可能因为辐射热流过强、散热弱而形成热目标。为详细揭示该现象,以Mie理论为基础,通过辐射传递方程和能量守恒方程的耦合计算,建立了水雾红外隐身产生冷目标或热目标效应的数学模型。应用蒙特卡洛法与本文算法作对比,验证了模型的正确性;将水雾视为吸收、发射、各向异性散射介质,考虑水雾自身辐射、多重散射和各种换热过程,比如辐射热流、两相流的热传导、热对流、紊流热扩散以及雾滴蒸发等,反映了水雾热遮蔽所产生的冷/热目标效应。     

基于可见-近红外光谱与稀疏表示的注水肉识别

为了能快速准确的识别原料肉与注水肉, 提出了一种基于可见-近红外光谱和稀疏表示的无损的识别方法。通过向猪肉样本(包括猪皮、脂肪层和肌肉层)注水的方法建立注水肉模型, 采集未注水的原料肉和6类不同注水量的注水肉的可见和近红外漫反射光谱数据。为了消除光谱数据中的冗余信息并提高分类效果, 对光谱数据进行光调制和归一化等预处理并截取有效波段, 根据是否注水以及注水量的多少对样本进行分类。用所有训练样本构成原子库(字典), 通过ｌ1最小化将测试样本表示为这些原子的最稀疏的线性组合。计算测试样本与各类的投影误差, 将最小投影误差对应的类作为测试样本的所属类别, 并应用留一法进行交叉检验, 比较了稀疏表示法与支持向量机的识别结果。实验结果表明, 利用稀疏表示法对于原料肉与注水肉的识别准确率可达到90%以上, 获得了较好的分类效果, 优于支持向量机的识别结果。而对于不同注水量的注水肉识别准确率与注水量之差正相关。稀疏方法不需要进行传统模式识别模型的前期学习与特征提取, 适用于高维、小样本量数据的处理, 计算成本低, 将其用于注水肉的光谱数据识别具有一定的创新性, 并取得了较满意的结果, 为原料肉和注水肉的无损识别提供了一种有效方法。     

爆电换能脉冲大电流输出研究

 基于爆电换能原理,使用掺铌的PZT 95/5陶瓷组装换能器件,在垂直工作模式下,对爆电电源LRC电路响应进行了理论分析,并开展了脉冲大电流输出实验研究。实验采用多组PZT 95/5铁电陶瓷并联,利用平面波发生器作为冲击加载手段,获得了峰值5 kA以上的脉冲大电流,初始电流上升速率可达10~20 GA/s。实验结果与理论设计符合较好。     

The rotational anisotropies in the ferromagnetism/antiferromagnetism 1/ antiferromagnetism 2 exchange bias structures

The rotational anisotropies in the exchange bias structures of ferromagnetism/antiferromagnetism 1/antiferromagnetism 2 are studied in this paper. Based on the model, in which the antiferromagnetism is treated with an Ising mean field theory and the rotational anisotropy is assumed to be related to the field created by the moment induced on the antiferromagnetic layer next to the ferromagnetic layer, we can explain why in experiments for ferromagnetism (FM)/antiferromagntism 1 (AFM1)/antiferromagnetism 2 (AFM2) systems the thickness-dependent rotational anisotropy value is non-monotonic, i.e. it reaches a minimum for this system at a specific thickness of the first antiferromagnetic layer and exhibits oscillatory behaviour. In addition, we find that the temperature-dependent rotational anisotropy value is in good agreement with the experimental result.     

A位掺杂对La5/8(PrxCa1-x)3/8MnO3（x=0.25,0.5,0.75）相分离及输运性质的影响

采用固相反应法制备La5/8(PrxCa1-x)3/8MnO3(x=0.25,0.5,0.75)多晶样品,研究其磁性质和电磁输运特性.X射线衍射表明,La5/8(PrxCa1-x)3/8MnO3(x=0.25,0.5,0.75)多晶样品室温的晶体结构呈Pnma空间群的正交结构.磁化强度-电阻(M～T)关系显示,La5/8(PrxCa1-x)3/8MnO3(x=0.25,0.5,0.75)的居里温度TC随Pr掺杂量增加而逐渐降低,三种样品分别为160K、150K、100K.此外,随着Pr3+掺杂量增加,样品晶格畸变程度增大,铁磁相互作用减弱,并且三种成分均形成自旋玻璃态,其自旋冻结温度分别为150K、75K、70K.电阻-温度(ρ～T)关系表明,样品在x=0.25时出现电阻的双峰现象,这是由于样品中铁磁相与反铁磁相相互竞争造成的.结果表明,通过对钙钛矿锰氧化物的A位稀土掺杂,可对其CMR效应进行有效调控.     

微纳光纤布拉格光栅折射率传感特性研究

利用光纤布拉格光栅方程和光纤基模有效折射率随纤芯半径和环境折射率的函数关系, 建立了微纳光纤布拉格光栅(MNFBG)反射波长随环境折射率变化的数学模型, 给出了波长灵敏度函数, 并指出MNFBG反射波长的变化规律决定于有效折射率随纤芯半径和环境折射率变化的关系. 详细探究了有效折射率及其灵敏度的变化规律, 结果表明: 有效折射率随纤芯半径和环境折射率的减小而非线性减小, 其对环境折射率变化的灵敏度随环境折射率的增大而非线性增加, 而且随纤芯半径减小, 有效折射率的灵敏度、线性度以及线性响应范围均呈递增规律. 通过对纤芯半径为0.5 μm的MNFBG在1.20–1.30和1.33–1.43 环境折射率范围内的波长响应关系拟合, 分别获得了477.33 nm/RIU和856.30 nm/RIU的波长灵敏度以及99.58 %和99.7%的高线性度, 论证了分析结论以及折射率区间划分测量方案的正确性, 为MNFBG折射率传感器的设计、优化以及应用提供了参考依据. 关键词： 微纳光纤 光纤布拉格光栅 折射率传感 数值模拟     

Interface states in Al_2O_3/AlGaN/GaN metal-oxide-semiconductor structure by frequency dependent conductance technique

Frequency dependent conductance measurements are implemented to investigate the interface states in Al2O3/AlGaN/GaN metal-oxide-semiconductor(MOS) structures. Two types of device structures, namely, the recessed gate structure(RGS) and the normal gate structure(NGS), are studied in the experiment. Interface trap parameters including trap density Dit, trap time constant τit, and trap state energy ETin both devices have been determined. Furthermore,the obtained results demonstrate that the gate recess process can induce extra traps with shallower energy levels at the Al2O3/AlGaN interface due to the damage on the surface of the AlGaN barrier layer resulting from reactive ion etching(RIE).