TFSI钝化晶体硅表面性质的第一性原理研究

晶体硅表面钝化是高效率晶体硅太阳能电池的核心技术,直接影响晶体硅器件的性能。本文采用第一性原理方法研究了一种超强酸-双三氟甲基磺酰亚胺(TFSI)钝化晶体硅(001)表面。研究发现,TFSI的四氧原子结构能够与Si(001)表面Si原子有效成键,吸附能达到-5.124 eV。电子局域函数研究表明,TFSI的O原子与晶体硅表面的Si的成键类型为金属键。由态密度和电荷差分密度分析可知,Si表面原子的电子向TFSI转移,从而有效降低了Si表面的电子复合中心,有利于提高晶体硅的少子寿命。Bader电荷显示,伴随着TFSI钝化晶体硅表面的Si原子,表面Si原子电荷电量减少,而TFSI中的O原子和S原子电荷电量相应增加,进一步证明了TFSI钝化Si表面后的电子转移。该工作为第一性原理方法预测有机强酸钝化晶体硅表面的钝化效果提供了数据支撑。     

不同压力角下自由端面对渐开线直齿轮弹流润滑性能的影响

区别于基于半空间理论的传统直齿轮弹流润滑模型，本文基于有限长空间解建立考虑轮齿自由端面影响的渐开线直齿轮有限长弹流润滑模型. 采用叠加法构造自由端面，矩阵法和半解析法求解自由端面的影响，快速傅里叶变换算法加速齿面弹性变形计算；采用统一Reynolds方程法求解油膜压力和油膜厚度. 以啮合节点为特征位置，分析比较不同压力角下自由端面对直齿轮弹流润滑的影响. 结果表明:与半空间模型比较，考虑自由端面后端面峰值压力降低，压力分布更均匀，最小油膜厚度增大；增大轮齿压力角，节点压力水平减小，油膜厚度增大；当压力角不同时，自由端面对齿轮弹流润滑压力峰值的影响基本相当，对最小膜厚的影响较大.      

In-situ SiN combined with etch-stop barrier structure for high-frequency AlGaN/GaN HEMT

The etch-stop structure including the in-situ SiN and AlGaN/GaN barrier is proposed for high frequency applications.The etch-stop process is realized by placing an in-situ SiN layer on the top of the thin AlGaN barrier.F-based etching can be self-terminated after removing SiN,leaving the AlGaN barrier in the gate region.With this in-situ SiN and thin barrier etch-stop structure,the short channel effect can be suppressed,meanwhile achieving highly precisely controlled and low damage etching process.The device shows a maximum drain current of 1022 mA/mm,a peak transconductance of 459 mS/mm,and a maximum oscillation frequency(fmax)of 248 GHz.     

Identification of Residue Involved in Nucleotidyltransferase Activity of LinA from Staphylococci by Site-directed Mutagenesis

The lincosamide class of antibacterials is widely used for the treatment of a broad spectrum of infections, and one prevalent route of resistance to lincosamides in pathogenic gram-positive cocco is antibiotic modification. Enzymes encoded by lin genes, belonging to nucleotidyltransferase superfamily, catalyze adenylylation to inactivate lincosamides. LinA can adenylylate lincosamides at either 3?-or 4?-OH of the methylthiolincosamide sugar. The crystal structure of LinA/lincomycin has confirmed its active site. However, the residue interacting with nucleotidyl donors remains elusive. Here, we modeled the complex structure of LinA/lincomycin/Mg~(2+)/AMPCPP to reveal a putative pocket for nucleotidyl donors and suggested the residue R45 in this pocket involved in the recognition of donor substrates NTP and catalysis. ITC and enzyme activity assays show that the mutation of residue R45 impairs LinA nucleotidyltransferase activity in vitro. This work provides insights into the molecular mechanism of the nucleotide binding and transferring activity of antibiotic NTases.     

Applicability of ~9Be global optical potential to reactions of ~(7,10,11,12)Be

Elastic scattering angular distributions and total reaction cross-sections of ~(7,10,11,12)Be projectiles are predicted by the systematic ~9 Be global phenomenological optical model potential for target mass numbers ranging from24 to 209. These predictions provide a detailed analysis by their comparison with the available experimental data.Furthermore, these elastic scattering observables are also predicted for some targets out of the mass number range.The results are in reasonable agreement with the existing experimental data, and they are presented in this study.     

The 10 kW Level High Brightness Face-Pumped Slab Nd:YAG Amplifier with a Hybrid Cooling System

We demonstrate a high power, high brightness, slab amplifier based on face-pumped Nd:YAG slab gain modules,having a high efficient hybrid cooling system of the conduction cooling and forced convection cooling. Using a single gain module, a laser output power up to 4.5 kW with a remarkable optical-optical conversion efficiency of 51% is realized, indicating an excellent lasing performance of the Nd:YAG slab module. The amplifier operates at a repetition rate of 700 Hz and delivers a maximum average output power exceeding 10.5 kW with pulse duration of 150us. A good beam quality factor is measured to be β = 1.9. To the best of our knowledge, this is the highest brightness for a 10 kW level Nd:YAG slab amplifier.     

南海IODP 349航次U1434站位海相红层成因——来自漫反射光谱与X荧光光谱的制约

提出IODP349航次首次在南海发现的大洋红层，与ODP124 航次苏禄海、苏拉威西海大洋红层以及三水盆地陆相红层相似，都具有直接覆盖于大规模岩浆岩之上的特征，对于揭示红层与岩浆热事件的关系具有重要意义。自上而下采集U1434站位灰绿色-红棕色海相沉积序列进行测试分析，并设计实验模拟沉积-成岩过程中氧逸度和地热温度对红层色素形成的控制作用，通过红色与非红色沉积、实测与实验样品的对比分析，探讨红层成因机制及其地质意义。采用漫反射光谱、荧光光谱分析以及二价铁滴定测试，量化分析了海相沉积与实验样品的颜色红度值、针铁矿、赤铁矿与不同价位铁元素的含量，得到以下新认识：U1434站位红色-非红色海相沉积均形成于较高的氧逸度条件，水体氧化还原环境的差异并不是控制红色与非红色沉积的主要因素；U1434站位大洋红层直接覆盖大洋玄武岩，起源于沉积-成岩阶段的高地温作用；陆相红层和白垩纪海相红层均分布于相应时期的构造-岩浆活动带，暗示了红层对地质热事件具有重要的指示意义。