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.     

A model for crack formation during active solid pyrolysis of a char-forming solid: crack patterns; surface area generation; volatile mass efflux

A model is developed for the formation and propagation of cracks in a material sample that is heated at its top surface, pyrolyses, and then thermally degrades to form char. In this work the sample is heated uniformly over its entire top surface by a hypothetical flame (a heat source). The pyrolysis mechanism is described by a one-step overall reaction that is dependent nonlinearly on the temperature (Arrhenius form). Stresses develop in response to the thermal degradation of the material by means of a shrinkage strain caused by local mass loss during pyrolysis. When the principal stress exceeds a prescribed threshold value, the material forms a local crack. Cracks are found to generally originate at the surface in response to heating, but occasionally they form in the bulk, away from ever-changing material boundaries. The resulting cracks evolve and form patterns whose characteristics are described. Quantities examined in detail are: the crack spacing in the pyrolysis zone; the crack length evolution; the formation and nature of crack loops which are defined as individual cracks that have joined to form loops that are disconnected from the remaining material; the formation of enhanced pyrolysis area; and the impact of all of the former quantities on mass flux. It is determined that the mass flux from the sample can be greatly enhanced over its nominal (non-cracking) counterpart. The mass efflux profile qualitatively resembles those observed in Cone Calorimeter tests.     

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.     

Closed-form solutions for a rectangular layer with central crack under anti-plane shear stress

We consider the problem of determining the stress distributionin a finite rectangular elastic layer containing a Griffithcrack which is opened by internal shear stress acting alongthe length of the crack. The mode III crack is assumed to belocated in the middle plane of the rectangular layer. The followingtwo problems are considered: (A) the central crack is perpendicularto the two fixed lateral surfaces and parallel to the othertwo stress-free surfaces; (B) all the lateral surfaces of therectangular layer are clamped and the central crack is parallelto the two lateral surfaces. By using Fourier transformations,we reduce the solution of each problem to the solution of dualintegral equations with sine kernels and a weight function whichare solved exactly. Finally, we derive closed-form expressionsfor the stress intensity factor at the tip of the crack andthe numerical values for the stress intensity factor at theedges of the cracks are presented in the form of tables.     

In-Situ Intrinsic Interface Strength Measurement at Elevated Temperatures and its Relationship to Interfacial Structure

A previously developed laser spallation technique has been modified to measure the tensile strength of thin film interfaces in-situ at temperatures up to 1100°C. Tensile strengths of Nb/A-plane sapphire, FeCrAl/A-plane sapphire and FeCrAlY/A-plane sapphire were measured up to 950°C. The measured strengths at high temperatures were substantially lower compared with their corresponding strengths at ambient temperature. For example, at 850°C, the interface tensile strength for the Nb/sapphire (151 ± 17 MPa), FeCrAl/sapphire (62 ± 8 MPa) and FeCrAlY/sapphire (82 ± 11 MPa) interface systems were lower by factors of approximately, 3, 5, and 8, respectively, over their corresponding ambient values. These results underscore the importance of using such in-situ measured values under operating conditions as the failure criterion in any life prediction or reliability models of such coated systems where local interface temperature excursions are expected. The results on alloy film interfaces also demonstrate that the presence of Y increases the strength of FeCrAl/Al₂O₃ interfaces.     

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.     

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     

Shape sensitivity of a plane crack front

The 3D‐elasticity model of a solid with a plane crack under the stress‐free boundary conditions at the crack is considered. We investigate variations of a solution and of energy functionals with respect to perturbations of the crack front in the plane. The corresponding expansions at least up to the second‐order terms are obtained. The strong derivatives of the solution are constructed as an iterative solution of the same elasticity problem with specified right‐hand sides. Using the expansion of the potential and surface energy, we consider an approximate quadratic form for local shape optimization of the crack front defined by the Griffith criterion. To specify its properties, a procedure of discrete optimization is proposed, which reduces to a matrix variational inequality. At least for a small load we prove its solvability and find a quasi‐static model of the crack growth depending on the loading parameter. Copyright © 2003 John Wiley & Sons, Ltd.