Current trends in the description of lanthanum strontium manganite oxygen electrode reaction mechanism in a high-temperature solid oxide cell

This review summarizes recent progress in understanding the oxygen reduction and evolution reactions at the lanthanum strontium manganite electrode of a high-temperature solid oxide cell. Information provided here is put into the perspective of the defect chemistry of lanthanum strontium manganite and its impact on the electrode reaction mechanisms itself. After summarizing recent views on the oxygen reduction reaction mechanism, the focus turns to the oxygen evolution reaction, which is significantly less treated in the literature. A combination of the information in the literature on both reactions was the basis for modified reaction mechanism of the oxygen evolution reaction to be proposed under consideration of recent experimental observations and theoretical findings.     

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。     

Evaluation of Charged Defect Energy in Two-Dimensional Semiconductors for Nanoelectronics: The WLZ Extrapolation Method

Defects play a central role in controlling the electronic properties of two-dimensional (2D) materials and realizing the industrialization of 2D electronics. However, the evaluation of charged defects in 2D materials within first-principles calculation is very challenging and has triggered a recent development of the WLZ (Wang, Li, Zhang) extrapolation method. This method lays the foundation of the theoretical evaluation of energies of charged defects in 2D materials within the first-principles framework. Herein, the vital role of defects for advancing 2D electronics is discussed, followed by an introduction of the fundamentals of the WLZ extrapolation method. The ionization energies (IEs) obtained by this method for defects in various 2D semiconductors are then reviewed and summarized. Finally, the unique defect physics in 2D dimensions including the dielectric environment effects, defect ionization process, and carrier transport mechanism captured with the WLZ extrapolation method are presented. As an efficient and reasonable evaluation of charged defects in 2D materials for nanoelectronics and other emerging applications, this work can be of benefit to the community.     

Implementing a Two-Photon Three-Degrees-of-Freedom Hyper-Parallel Controlled Phase Flip Gate Through Cavity-Assisted Interactions

Hyper-parallel quantum information processing is a promising and beneficial research field. Herein, a method to implement a hyper-parallel controlled-phase-flip (hyper-CPF) gate for frequency-, spatial-, and time-bin-encoded qubits by coupling flying photons to trapped nitrogen vacancy (NV) defect centers is presented. The scheme, which differs from their conventional parallel counterparts, is specifically advantageous in decreasing against the dissipate noise, increasing the quantum channel capacity, and reducing the quantum resource overhead. The gate qubits with frequency, spatial, and time-bin degrees of freedom (DOF) are immune to quantum decoherence in optical fibers, whereas the polarization photons are easily disturbed by the ambient noise.     

基于多通道时间反转Lamb波的铝板小缺陷检测

超声Lamb波具有传播距离远、衰减小等特点,广泛应用于板结构的无损检测。将Lamb波检测技术与时间反转理论相结合,能提高铝板中小缺陷的检测能力。采用多通道时间反转板中Lamb波聚焦方法对1mm厚的铝板中直径0.8mm通孔缺陷进行检测,检测结果显示多通道时间反转检测信号中形成了两处明显的聚焦,即直达波和缺陷回波聚焦,证明此方法有效提高了检测分辨铝板小缺陷的能力。最后通过直达波、缺陷回波两处聚焦的时间差和Lamb波S_0模态群速度,准确实现了铝板中小缺陷的定位。多通道时间反转Lamb波聚焦方法不仅得到了缺陷检测回波,而且准确实现了缺陷的定位,达到了提高铝板中小缺陷检测能力的目的。     

钇铝石榴石在高压下的光学性质第一性原理研究

本文采用基于密度泛函理论(DFT)的第一性原理方法,分别计算了120 GPa的压力范围内钇铝石榴石理想晶体和含氧空位点缺陷晶体的光学性质.计算数据表明:(1)在120 GPa的压力范围内其理想晶体和含2+价氧离子空位(形成能最低)的缺陷晶体在可见光区不存在光吸收(是透明的).(2)压力加载将导致其反射谱峰值强度降低,且空位缺陷的存在使其峰值强度进一步减弱.这些结果对进一步实验有重要的参考价值.     

梁-桩-土竖向耦合振动特性分析

针对桩与连续梁组合这一基础形式,研究了梁-桩-土竖向耦合振动特性. 首先,将桩假设为一维黏弹性杆件,采用平面应变模型模拟桩侧成层土对桩的动力作用. 同时,桩顶对梁的支撑简化为竖向点支撑. 然后,分别根据一维杆件纵向振动理论和Timoshenko梁理论给出桩和梁的竖向振动控制方程并求解,进而借助离散傅里叶逆变换获得在梁上瞬时激振下梁和土层以上桩段的时域响应半解析解. 通过与有限元模拟结果对比,验证了解的合理性. 在此基础上,讨论了梁几何参数和桩身缺陷对梁-桩-土竖向耦合振动特性的影响.     

声子晶体中SH波缺陷模的相干叠加理论

利用波的相干叠加原理推导出一维掺杂声子晶体中SH波缺陷模的透射率公式和频率公式,即建立了缺陷模的相干叠加法。将相干叠加法与转移矩阵法和共振理论进行了比较研究,结果表明缺陷模的相干叠加法具备转移矩阵法和共振理论各自的优点,又克服了转移矩阵法和共振理论各自的不足。相干叠加法是研究一维掺杂声子晶体中SH波缺陷模的一种更有效的方法。     

多片导模法蓝宝石晶体的缺陷研究

使用导模法(EFG)生长了多片a面蓝宝石晶体。显微拉曼光谱结合电感耦合等离子体发射光谱(ICP-AES)测试得出晶体的气泡中可能存在含S化合物。晶体表面明显的生长条纹主要与温度、生长速度的波动以及模具的加工精度有关。化学腐蚀分析表明晶体位错密度在4.2×10⁴ cm^-2,未存在小角度晶界缺陷,双晶摇摆曲线半峰宽(FWHM)为70.63″。由于采用石墨保温材料,晶体中存在F心与F⁺色心。晶体在400~3 000 nm波段透过率高于80%,空气中退火后可减弱色心吸收。本文研究结果可为蓝宝石晶体缺陷形成理论研究提供参考,也可为导模法蓝宝石工业生产技术改进提供借鉴。     

Effect of defects on the electronic structure of a PbI2/MoS2 van der Waals heterostructure: A first-principles study

PbI2/MoS2,as a typical van der Waals(vdW)heterostructure,has attracted intensive attention owing to its remarkable electronic and optoelectronic properties.In this work,the effect of defects on the electronic structures of a PbI2/MoS2 heterointerface has been systematically investigated.The manner in which the defects modulate the band structure of PbI2/MoS2,including the band gap,band edge,band alignment,and defect energy-level density within the band gap is discussed herein.It is shown that sulfur defects tune the band gaps,iodine defects shift the positions of the band edge and Fermi level,and lead defects realize the conversions between the straddling-gap band alignment and valence-band-aligned gap,thus enhancing the light-absorption ability of the material.