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.     

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.     

Utilization of carbohydrates by radiation processing

Upgrading and utilization of carbohydrates such as chitosan, sodium alginate, carrageenan, cellulose, pectin have been investigated for recycling these bio-resources and reducing the environmental pollution. These carbohydrates were easily degraded by irradiation and various kinds of biological activities such as anti-microbial activity, promotion of plant growth, suppression of heavy metal stress, phytoalexins induction, etc. were induced. On the other hand, some carbohydrate derivatives, carboxymethylcellulose and carboxymethylstarch, could be crosslinked under certain radiation condition and produce the biodegradable hydrogel for medical and agricultural use.     

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     

Formulation for XPS spectral change of oxides by ion bombardment as a function of sputtering time

XPS measurement revealed that the original state of TiO₂ was changed to Ti₂O₃ and TiO by ion bombardment. TiO₂ decreased and Ti₂O₃ increased at the initial stage. TiO increased at a later stage than Ti₂O₃. Each of them saturated after enough sputtering time.A formulation was proposed in order to explain the change of XPS spectra for oxides as a function of ion sputtering time. This formulation was based on reaction equations that contain two reduction processes (from TiO₂ to Ti₂O₃ and from Ti₂O₃ to TiO), and sputtering effects. Using four fitting parameters (two reduction coefficients, sputtering yield and information depth), the present formula was fitted to the experimental results. The fitting results agree satisfactorily with the experimental results. The calculation shows that the reduction coefficient from TiO₂ to Ti₂O₃ is about ten times larger than that from Ti₂O₃ to TiO. This calculation predicts that surface composition of an oxide that is changed by ion bombardment will reach a different value depending on its bulk composition. Moreover, the present formulation can determine the chemical states of compounds changed by ion bombardment.     

一个非协调膜元的高精度分析

本文讨论一个四自由度三角形非协调膜元的整体超收敛性，外推和亏量校正。     

Closed solution to electromagnetic scattering of a plane wave by an eccentric cylinder coated with metamaterials

Closed series solution of electromagnetic scattering by an eccentric coated cylinder is achieved in matrix form. Diffracted field patterns are examined for an incident plane transverse magnetic (TM) wave. The solution is found by the classical separation of variables technique and the translational addition theorems. Wave transformation and orthogonality of the complex exponentials are employed to produce an infinite series. Numerical results are then shown by shortening the infinite series to a limited number of terms. Solutions are discussed for a dielectric or a metamaterial coating.