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.     

资本市场:缺陷与修正

阐述了目前我国资本市场在体制、结构、功能、机制监管、市场主体等方面存在的缺陷，提出了修正资本市场缺陷的根本出路是制度创新。     

Comparative studies on the mechanism of uridine phosphorolysis

We have used quantum mechanical method to study the transition states(TSs) of uridine phosphorolysis reaction. Comparing the four different reaction pathways and the five transition states obtained, we conclude that enzymatic uridine phosphorolysis takes place mainly according to acid-catalyzed SN2 mechanism. The proposed reaction pathway is consistent with many experimental results.     

图像相关方法中采用多种子区进行位移测量

在图像相关位移测量方法中一般采用正方型子区搜索中心点的位移.当测量靠近裂纹或缺陷部位的位移时中心型子区失去效果,为了解决这一问题提出了非中心型子区的方法.证明了方法的有效性.认为在相关搜索时测量点既可选定在子区的中心位置,也可选定在非中心位置.进而提出了将测量点确定在子区角点的多种子区的方法.除通常的中心型子区外,至少还有4种子区可以采用,分别是右下角型、左下角型、右上角型和左上角型,这4种子区不但适用于表面裂纹或缺陷部位的位移测量,而且增加了图像有效信息的提取面积.     

V20+离子1s23d-1s2nf的跃迁能和振子强

用全实加关联方法计算了类锂V20+离子1s23d-1s2nf的跃迁能和偶极振子强度.依据量子亏损理论, 确定了1s2nf系列的量子数亏损,用这些作为能量的缓变函数的量子亏损,实现对该Rydberg系列任意高激发态(n≥10)的能量的可靠预言.将这些分立态振子强度与量子亏损理论相结合,得到在电离域附近束缚态间的偶极跃迁振子强度以及束缚态-连续态跃迁的振子强度密度,从而将V20+离子的这一重要光谱特性的理论预言外推到整个能域.     

Stress State of Multilayer Thin-Walled Elements with Interfacial Defects of Structure

Based on the discrete-structural theory of thin plates and shells, a calculation model for thin-walled elements consisting of a number of rigid anisotropic layers is put forward. It is assumed that the transverse shear and compression stresses are equal on the interfaces. Elastic slippage is allowed over the interfaces between adjacent layers. The solution to the problem is obtained in a geometrically nonlinear statement with account of the influence of transverse shear and compression strains. The stress-strain state of circular two-layer transversely isotropic plates, both without defects and with a local area of adhesion failure at their center, is investigated numerically and experimentally. It is found that the kinematic and static contact conditions on the interfaces of layered thin-walled structural members greatly affect the magnitude of stresses and strains. With the use of three variants of calculation models, in the cases of perfect and weakened contact conditions between layers, the calculation results for circular plates are compared. It is revealed that the variant suggested in this paper adequately reflects the behavior of layered thin-walled structural elements under large deformations. __________ Translated from Mekhanika Kompozitnykh Materialov, Vol. 41, No. 6, pp. 761–772, November–December, 2005.     

Influence of radiation on thin ZnS-Tb films

Changes in thin zinc-sulfide films under the action of the γ-radiation of Co⁶⁰ are studied by investigating electroluminescence spectra of terbium embedded in these films as a luminescent probe. It is shown that changes in the relation of the intensities of bands, a decrease in their halfwidth and the background component, and simplification of the spectrum are observed in a short-wave region of the Tb radiation spectrum that corresponds to⁵D₃→⁷F_j transitions. The same modification of the radiation spectrum is characteristic of ZnS films whose crystalline structure is ordered in the course of thermal annealing at a temperature of 350°C. Based on the analysis of the data obtained it is inferred that irradiating the ZnS films with small radiation doses of 10⁴–10⁵ rad leads to the ordering of their crystalline structure due to the elimination of one of the types of structural defects. Institute of Physics of Semiconductors, National Academy of Sciences of Ukraine, 45, Nauka Ave., Kiev-28, 252650. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 64, No. 3, pp. 338–341, May–June, 1997.     

采用MSDI严格角动量投影46Ti、48Cr形变HF谱

采用修正的表面δ相互作用(MSDI),以球形壳模型单粒子态作基矢,对fp壳层区偶偶核⁴⁶Ti、⁴⁸Cr进行形变Hartree–Fock(HF)计算,并用形变HF单粒子态构造Slater行列式波函数,即形变HF内禀态,然后对其实施严格角动量投影程序,得到比较合理的结果.     

二维正方各向异性碲圆柱光子晶体完全禁带中缺陷模的FDTD计算分析和设计

用FDTD方法计算了二维正方晶胞各向异性碲圆柱光子晶体的点缺陷模.为了得到TE,TM模式在完全禁带中具有相同共振频率的缺陷模,对中心点缺陷半径Rd以及中心附近对称位置的点缺陷半径Rn做了一系列微调.计算表明,TM模对于Rn的变化不敏感,而TE模随着Rn的改变出现了明显的规则的移动趋势.通过计算分析,发现对应于f=0.4的背景(R=0.3568a),当Rd=0.55a,Rn=0.26a时在完全禁带中TE和TM的缺陷模具有相同的共振频率ω0=0.2466ωe(其中ωe=2πca,a为晶格常数) 关键词： 时域有限差分法 光子晶体 缺陷模 各向异性