Mn2+、N2-共掺杂Zn2GeO4晶体电子结构和光学性质的研究

采用基于密度泛函理论的平面波超软赝势方法对本征Zn2GeO4，Mn2+掺杂Zn2GeO4，Mn2+/N2-共掺杂Zn2GeO4超晶胞进行了几何结构优化，计算了掺杂前后体系的晶格常数、能带结构、态密度和光学性质。结果表明，Mn离子掺入后，Mn离子3d轨道与O离子2p轨道之间有强烈的轨道杂化效应，掺杂系统不稳定，而Mn/N离子共掺后，Mn离子和N离子之间的吸引作用克服了Mn离子之间的排斥作用，能够明显地提高掺杂浓度和体系的稳定性。光学性质计算结果表明，Mn离子与N离子共掺杂能改善Zn2GeO4电子在低能区的光学跃迁特性，增强电子在可见光区的光学跃迁；吸收谱计算结果显示，Mn离子与N离子掺入后体系对低频电磁波吸收增加。     

An improved evaluation of the neutron background in the PandaX-Ⅱ experiment

In dark matter direct detection experiments,neutron is a serious source of background,which can mimic the dark matter-nucleus scattering signals.In this paper,we present an improved evaluation of the neutron background in the PandaX-II dark matter experiment by a novel approach.Instead of fully relying on the Monte Carlo simulation,the overall neutron background is determined from the neutron-induced high energy signals in the data.In addition,the probability of producing a dark-matter-like background per neutron is evaluated with a complete Monte Carlo generator,where the correlated emission of neutron(s)andγ(s)in the(α,n)reactions and spontaneous fissions is taken into consideration.With this method,the neutron backgrounds in the Run 9(26-ton-day)and Run 10(28-ton-day)data sets of PandaX-II are estimated to be(0.66±0.24)and(0.47±0.25)events,respectively.     

HgCdTe薄膜的输运特性及其应力调控

窄禁带直接带隙半导体材料碲镉汞(Hg1–xCdxTe)是一种在红外探测与自旋轨道耦合效应基础研究方面都具有重要应用意义的材料.本文对单晶生长的体材料Hg0.851Cd0.149Te进行阳极氧化以形成表面反型层,将样品粘贴在压电陶瓷上减薄后进行磁输运测试,在压电陶瓷未加电压时观察到了明显的SdH振荡效应.对填充因子与磁场倒数进行线性拟合,获得样品反型层二维电子气的载流子浓度为ns=1.25×10^16m^-2.在不同磁场下,利用压电陶瓷对样品进行应力调控,观测到具有不同特征的现象,分析应是样品中存在二维电子气与体材料两个导电通道.零磁场下体材料主导的电阻的变化应来源于应力导致的带隙的改变;而高场下产生类振荡现象的原因应为应力导致的二维电子气能级的分裂.     

Ligand-Enabled Nickel-Catalyzed Redox-Relay Migratory Hydroarylation of Alkenes with Arylborons

A redox-relay migratory hydroarylation of isomeric mixtures of olefins with arylboronic acids catalyzed by nickel complexes bearing diamine ligands is described. A range of structurally diverse 1,1-diarylalkanes, including those containing a 1,1-diarylated quaternary carbon, were obtained in excellent yields and with high regioselectivity. Preliminary experimental evidence supports the proposed non-dissociated chainwalking of aryl-nickel(II)-hydride species along the alkyl chain of alkenes before selective reductive elimination at a benzylic position. A catalyst loading as low as 0.5 mol % proved to be sufficient in large-scale synthesis while retaining high reactivity, highlighting the practical value of this transformation.     

Sandwich-like Catalyst–Carbon–Catalyst Trilayer Structure as a Compact 2D Host for Highly Stable Lithium–Sulfur Batteries

Herein, we propose the construction of a sandwich-structured host filled with continuous 2D catalysis–conduction interfaces. This MoN-C-MoN trilayer architecture causes the strong conformal adsorption of S/Li₂S_x and its high-efficiency conversion on the two-sided nitride polar surfaces, which are supplied with high-flux electron transfer from the buried carbon interlayer. The 3D self-assembly of these 2D sandwich structures further reinforces the interconnection of conductive and catalytic networks. The maximized exposure of adsorptive/catalytic planes endows the MoN-C@S electrode with excellent cycling stability and high rate performance even under high S loading and low host surface area. The high conductivity of this trilayer texture does not compromise the capacity retention after the S content is increased. Such a job-synergistic mode between catalytic and conductive functions guarantees the homogeneous deposition of S/Li₂S_x, and avoids thick and devitalized accumulation (electrode passivation) even after high-rate and long-term cycling.     

稀土元素(La,Y)掺杂GaN的第一性原理计算

采用基于密度泛函理论的第一性原理赝势平面波方法,对稀土元素La,Y单掺杂和La和Y共掺杂GaN的晶格常数、电子结构及光学性质进行了计算与分析.计算结果表明:掺杂改变了GaN的能带结构,未掺杂和Y掺杂形成导带底和价带顶位于G点的直接带隙半导体,而La掺杂和La和Y共掺杂形成导带底位于G点,价带顶位于Q点的间接带隙半导体.可以通过掺杂元素来调制GaN的禁带宽度和带隙类型,掺杂均提高GaN在低能区的静态介电常数、反射率、折射率,使光子的跃迁强度增大,说明稀土元素La,Y掺杂可有效调制GaN的光电性质.     

A colorimetric sensing strategy based on enzyme@metal-organic framework and oxidase-like IrO2/MnO2 nanocomposite for α-glucosidase inhibitor screening

Microchimica Acta - Testing gluten content in food, before it reaches the consumer, becomes a major challenge where cross-contamination during processing and transportation is a very common...     

喷流冷却复合陶瓷薄片激光器的热特性仿真分析及实验研究

为分析喷流冷却复合陶瓷薄片激光器的热特性,设计用于冷却复合陶瓷薄片的喷流冷却系统.利用湍流换热理论和计算流体动力学仿真方法建立喷流冷却复合陶瓷薄片激光器的流固耦合热仿真模型,定义评价其冷却能力和冷却均匀性的定量参数.根据该仿真模型得到喷流冷却系统的最优设计参数,并进行实验验证.使用163孔喷板,流量为0.2kg/s,入口温度为20℃,在1200 W泵浦时获得359 W激光输出功率,并测得复合陶瓷薄片上表面的最高温度为92℃.激光输出功率与复合陶瓷薄片上表面温度均与泵浦功率呈近似正线性关系,且温度的实验值与仿真值相符度较高.     

Boron doping and structure control of carbon materials for supercapacitor application: the effect of freeze-drying and air-drying for porosity engineering

Journal of Solid State Electrochemistry - In the present work, we demonstrate a strategy of combining boron doping and porosity engineering for a highly modulated carbon component and pore...