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.     

Thermoelastic interactions without energy dissipation in an unbounded body with a spherical cavity subjected to harmonically varying temperature

The present work is concerned with the thermally induced vibration in a homogeneous and isotropic unbounded body with a spherical cavity. The Green and Nagdhi model of thermoelasticity without energy dissipation is employed. The closed form solutions for distributions of displacement, temperature and stresses are obtained. The solutions valid in the case of small frequency are deduced and the results are compared with the corresponding results obtained in other generalized thermoelasticity theories. Numerical results applicable to a copper-like material are also presented graphically and the nature of variations of the physical quantities with radial coordinate and with frequency of vibration is analyzed.     

Electromagnetic energy flow near nanoparticles—I: single spheres

The electromagnetic (EM) energy flow near single spheres is investigated by applying Mie theory. From the patterns of the energy flow, the absorption and the scattering of light can be understood in the microscopic point of view. In the absorption profiles of metallic particles, most absorbed energy is consumed on the surface of the particles, which indicates that the resonance of surface plasmon is different from that of the bulk plasmon. Two mechanisms to enhanced local EM field are also distinguished. One is the surface plasmon resonance, and another one is the intensified energy flow.     

Total energy decay for the wave equation in exterior domains with a dissipation near infinity

We show that the energy of solutions to the initial boundary value problem for the wave equation in exterior domains with a dissipation which is localized only near infinity tends to zero as the time goes to infinity. We do not make any geometrical condition like star-shapedness on the boundary.     

Existence and nonexistence of curved front solution of a biological equation

This paper deals with the existence of curved front solution of a partial differential equation coming from a mathematical model of stroke. The equation is of reaction-diffusion type in a cylinder of radius R and of diffusion and absorption type outside of the cylinder. We prove the nonexistence of a travelling front when R is small enough and the existence if R is large enough using a recent energy method. We construct the travelling front as the limit in time of a solution with a well-chosen initial condition, in a travelling referential.     

Energy of formation for and liquid binary alloys

We have investigated the free energy of formation for Ag_xIn_1-x and Ag_xSn_1-x liquid binary alloys at temperatures 1173 and 1250 K, respectively. A microscopic theory based on the first order perturbation has been applied. The interionic interaction and a reference liquid are the fundamental components of the theory. The interionic interaction is described by a local pseudopotential. A liquid of hard spheres (HS) of two different effective diametres and charges is used to describe the reference system. The results of the calculations for energy of formation agree very well with the available experimental data. Our calculations also reveal that a simple perturbative approach along with appropriate effective pair potentials can produce nearly quantitative results for the concerned alloys.     

Improvement of eigenvalues of Sturm–Liouville problem with -periodic boundary conditions

The computation of eigenvalues of Sturm–Liouville problem with t-periodic boundary conditions is considered. Using the Richardson extrapolation based on the finite difference, the accuracy of the eigenvalues are improved. Numerical results demonstrate the usefulness of the correction.     

Diffusion of 99Tc in granite under aerobic and anoxic conditions

Summary  Vezetéknév     

Kinetics and mechanism of the formation of poly[(1,1,3,3-tetramethyldisiloxanyl)ethylene] and poly(methyldecylsiloxane) by hydrosilylation

The kinetics of the formation of poly(carbosiloxane), as well as of alkyl-substituted poly(siloxane), by Karstedt's catalyst catalyzed hydrosilylation were investigated. Linear poly(carbosiloxane), poly[(1,1,3,3-tetramethyldisiloxanyl)ethylene], (PTMDSE), was obtained by hydrosilylation of 1,3-divinyltetramethyldisiloxane (DVTMDS) and 1,1,3,3-tetramethyldisiloxane (TMDS), while alkyl-substituted poly(siloxane), poly(methyldecylsiloxane), (PMDS), was synthesized by hydrosilylation of poly(methylhydrosiloxane) (PMHS) and 1-decene. To investigate the kinetics of PTMDSE formation, two series of experiments were performed at reaction temperatures ranging from 25 to 56 °C and with catalyst concentrations ranging from 7.0 × 10⁻⁶ to 3.1 × 10⁻⁵ mol Pt/mol CHCH₂. A series of experiments was performed at reaction temperatures ranging from 28 to 48 °C, with catalyst concentrations of 7.0 ×10⁻⁶ mol of Pt per mol of CHCH₂, when kinetics of PMDS formation was investigated. All reactions were carried out in bulk, with equimolar amounts of the reacting Si H and CHCH₂ groups. The course of the reactions was monitored by following the disappearance of the Si H bands using quantitative infrared spectroscopy. The results obtained showed typical first order kinetics for the PTMDSE formation, consistent with the proposed reaction mechanism. In the case of PMDS an induction period occurred at lower reaction temperatures, but disappeared at 44 °C and the rate of Si H conversion also started to follow the first-order kinetics. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 2246–2258, 2007     

Fully-angular polyhex chains with minimal total π-electron energy

By Hückel molecular orbital (HMO) theory, the calculation of the total energy of all π-electrons in conjugated hydrocarbons can be reduced to that of E(G)=|λ₁|+|λ₂|+?+|λn|, where λi are the eigenvalues of the corresponding graph G. Denote by Ψn the set of all fully-angular polyhex chains with n hexagons. In this paper, we show that Hn has the minimum total π-electron energy among chains in Ψn, where Hn is the helicene chain.