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.     

Recent Advances in Spatial Self-Phase Modulation with 2D Materials and its Applications

In recent years, spatial self-phase modulation (SSPM) with two-dimensional (2D) materials has attracted the attention of many researchers as an emerging and ubiquitous nonlinear optical effect. In this review, the state of the art of 2D material-based SSPM is summarized. SSPM measures or tunes the nonlinearity of 2D materials, and it is also an effective approach to study the band structure of 2D materials. Several modified forms of SSPM, such as high-order, white-light-excited, vector field excited, and optically nonlinearly enhanced SSPM are also presented. Subsequently, the physical origin of the SSPM formation mechanism is compared and analyzed. Furthermore, the applications of SSPM with 2D materials, including passive photonic devices, generation of Bessel beams, and identifying the mode of the orbital angular momentum, are listed. Finally, several urgent problems of the SSPM with 2D materials, potential applications, and prospects for future development are presented.     

Design and development of a two‐dimensional system based on hydrophilic and reversed‐phase liquid chromatography with on‐line sample treatment for the simultaneous separation of excreted xenobiotics and endogenous metabolites in urine

In the present work we describe a two‐dimensional liquid chromatographic system (2D‐LC) with detection by mass spectrometry (MS) for the simultaneous separation of endogenous metabolites of clinical interest and excreted xenobiotics deriving from exposure to toxic compounds. The 2D‐LC system involves two orthogonal chromatographic modes, hydrophilic interaction liquid chromatography (HILIC) to separate polar endogenous metabolites and reversed‐phase (RP) chromatography to separate excreted xenobiotics of low and intermediate polarity. Additionally, the present proposal has the novelty of incorporating an on‐line sample treatment based on the use of restricted access materials (RAMs), which permits the direct injection of urine samples into the system. The work is focused on the instrumental coupling, studying all possible options and attempting to circumvent the problems of solvent incompatibility between the RAM device and the two chromatographic columns, HILIC and RP. The instrumental configuration developed, RAM‐HILIC‐RPLC‐MS/MS, allows the simultaneous assessment of urinary metabolites of clinical interest and excreted compounds derived from exposure to toxic agents with minimal sample manipulation. Thus, it may be of interest in areas such as occupational and environmental toxicology in order to explore the possible relationship between the two types of compounds. Copyright © 2015 John Wiley & Sons, Ltd.     

Spectral estimates for saddle point matrices arising in weak constraint four‐dimensional variational data assimilation

We consider the large sparse symmetric linear systems of equations that arise in the solution of weak constraint four‐dimensional variational data assimilation, a method of high interest for numerical weather prediction. These systems can be written as saddle point systems with a 3 × 3 block structure but block eliminations can be performed to reduce them to saddle point systems with a 2 × 2 block structure, or further to symmetric positive definite systems. In this article, we analyse how sensitive the spectra of these matrices are to the number of observations of the underlying dynamical system. We also obtain bounds on the eigenvalues of the matrices. Numerical experiments are used to confirm the theoretical analysis and bounds.     

Facile fabrication of fast recyclable and multiple self‐healing epoxy materials through diels‐alder adduct cross‐linker

A reversibly cross‐linked epoxy resin with efficient reprocessing and intrinsic self‐healing was prepared from a diamine Diels‐Alder (DA) adduct cross‐linker and a commercial epoxy oligomer. The newly synthesized diamine cross‐linker, comprising a DA adduct of furan and maleimide moieties, can cure epoxy monomer/oligomer with thermal reversibility. The reversible transition between cross‐linked state and linear architecture endows the cured epoxy with rapid recyclability and repeated healability. The reversibly cross‐linked epoxy fundamentally behaves as typical thermosets at ambient conditions yet can be fast reprocessed at elevated temperature like thermoplastics. As a potential reversible adhesive, the epoxy polymer with adhesive strength values about 3 MPa showed full recovery after repeated fracture‐thermal healing processes. The methodology explored in this contribution provides new insights in modification of conventional engineering plastics as functional materials. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015 , 53, 2094–2103     

Negative compressibility property in hinging open-cell Kelvin structure

A new three-dimensional(3 D) cellular model based on hinging open-cell Kelvin structure is proposed for its negative compressibility property. It is shown that this model has adjustable compressibility and does exhibit negative compressibility for some certain conformations. And further study shows that the images of compressibility are symmetrical about the certain lines, which indicates that the mechanical properties of the model in the three axial directions are interchangeable and the model itself has a certain geometric symmetry. A comparison of the Kelvin model with its anisotropic form with the dodecahedron model shows that the Kelvin model has stronger negative compressibility property in all three directions.Therefore, a new and potential method to improve negative compressibility property can be derived by selecting the system type with lower symmetry and increasing the number of geometric parameters.     

Optimality of the double exponential formula – functional analysis approach –

Summary. In the light of the functional analysis theory we establish the optimality of the double exponential formula. The argument consists of the following three ingredients: (1) introduction of a number of spaces of functions analytic in a strip region about the real axis, each space being characterized by the decay rate of their elements (functions) in the neighborhood of the infinity; (2) proof of the (near-) optimality of the trapezoidal formula in each space introduced in (1) by showing the (near-) equality between an upper estimate for the error norm of the trapezoidal formula and a lower estimate for the minimum error norm of quadratures; (3) nonexistence theorem for the spaces, the characterizing decay rate of which is more rapid than the double exponential. Received September 15, 1995 / Accepted December 14, 1995