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We study the shock-induced hot spot formation mechanism of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine-based explosives by molecular dynamics, compare different kinds of desensitizers and different shock velocities. A set of programs is written to calculate the physical picture of shock loading. Based on the simulations and analyses, the hot spots are found at the interface and are heated by plastic work in three ways: the interface intrinsic dissipation, the pore collapse, and the coating layer deformation. The work/heat transition rate is proved to be increasing with a loading speed. [ABSTRACT FROM AUTHOR]

In this paper, we employ first-principle calculation to investigate the Ge1–xSnx/HfO2 interface, and then evaluate its impacts on Ge1–xSnx tunneling field-effect transistor (TFET). First-principle calculations of Ge1–xSnx/HfO2 interfaces in the oxygen-rich process atmosphere indicate that the interface states originate from the Ge and Sn dangling bond, rather than Hf-bond. The total density of state shows that there are more interface states in the semiconductor bandgap with increasing Sn fraction. By further incorporating the material and interface parameters from density functional theory calculation into advanced device simulation, the electrical characteristics of Ge1–xSnx TFET are investigated. Removing the Sn atom from the first atom layer of Ge1–xSnx in device processes is found to be beneficial to reduce the degradations. For the degradation mechanisms, the trap-assisted-tunneling is the dominant mechanism at the low Sn fraction, and enhanced Shockley-Read-Hall recombination induced by traps becomes the dominant mechanism with increasing Sn fraction. The results are helpful for the interface optimization of Ge1–xSnx TFET. [ABSTRACT FROM AUTHOR]

Theoretical studies of organic solar cells are mostly based on one dimensional models. Despite their accuracy to reproduce most of the experimental trends, they intrinsically cannot correctly integrate the effects of morphology in cells based on a bulk heterojunction structure. Therefore, accounting for these effects requires the development of two dimensional models, in which donor and acceptor domains are explicitly distinct. In this context, we propose an analytical approach, which focuses on the description of the interface between the two domains. Assuming pinned charge transfer states, we rigorously derive the corresponding boundary conditions and explore the differences between this model and other existing models in the literature for various morphologies of the active layer. On one hand, all tested models are equivalent for an ideal interdigitated bulk heterojunction solar cell with a planar donor-acceptor interface, but divergences between the models rise for small sizes of the donor domain. On the other hand, we carried out a comparison on a less ideal case of cell, with a rough interface between the two domains. Simulations with such cells exhibit distinct behaviors for each model. We conclude that the boundary condition for the interface between the materials is of great importance for the study of solar cells with a non-planar interface. The model must account initially for the roughness of the interface. [ABSTRACT FROM AUTHOR]

We report a numerical study that demonstrates the interface layer between a soft and hard magnetic phase, the exchange transition layer, is the dominant factor that influences the magnetization reversal process at room temperature and long measurement times. It is found that the exchange transition layer thickness affects the magnetization reversal and the coupling of a bi-layer system by lowering the switching field and changing the angle dependent magnetization reversal. We show that the change in angle dependence of reversal is due to an increased incoherency in the lateral spin behavior. Changing the value of exchange coupling in the exchange transition layer affects only the angle dependent behavior and does not lower the switching field. [ABSTRACT FROM AUTHOR]

The growing resistive switching database is accompanied by many detailed mechanisms which often are pure hypotheses. Some of these suggested models can be verified by checking their predictions with the benchmarks of future memory cells. The valence change memory model assumes that the different resistances in ON and OFF states are made by changing the defect density profiles in a sheet near one working electrode during switching. The resulting different READ current densities in ON and OFF states were calculated by using an appropriate simulation model with variation of several important defect and material parameters of the metal/insulator (oxide)/metal thin film stack such as defect density and its profile change in density and thickness, height of the interface barrier, dielectric permittivity, applied voltage. The results were compared to the benchmarks and some memory windows of the varied parameters can be defined: The required ON state READ current density of 105 A/cm2 can only be achieved for barriers smaller than 0.7 eV and defect densities larger than 3 × 1020 cm-3. The required current ratio between ON and OFF states of at least 10 requests defect density reduction of approximately an order of magnitude in a sheet of several nanometers near the working electrode. [ABSTRACT FROM AUTHOR]

We present a scattering model based on the scalar scattering theory that allows estimating far field scattering properties in both transmission and reflection for nano-textured interfaces. We first discuss the theoretical formulation of the scattering model and validate it for nano-textures with different morphologies. Second, we combine the scattering model with the opto-electric asa simulation software and evaluate this combination by simulating and measuring the external parameters and the external quantum efficiency of solar cells with different interface morphologies. This validation shows that the scattering model is able to predict the influence of nano-textured interfaces on the solar cell performance. The scattering model presented in this manuscript can support designing nano-textured interfaces with optimized morphologies. [ABSTRACT FROM AUTHOR]

A one-dimensional kinetic Monte Carlo (KMC) model has been developed to simulate the chemical vapor deposition of a diamond (100) surface under conditions used to grow single-crystal diamond (SCD), microcrystalline diamond (MCD), nanocrystalline diamond (NCD), and ultrananocrystalline diamond (UNCD) films. The model considers adsorption, etching/desorption, lattice incorporation and surface migration but not defect formation or renucleation processes. Two methods have been devised for estimation of the gas phase concentrations of species at the growing diamond surface, and are used to determine adsorption rates for C1Hx hydrocarbons for the different conditions. The rate of migration of adsorbed carbon species is governed by the availability of neighboring radical sites, which, in turn, depend upon the rates of H abstraction and of surface-radical migration. The KMC model predicts growth rates and surface roughness for each of diamond types consistent with experiment. In the absence of defect formation and renucleation the average surface diffusion length, ℓ, is a key parameter controlling surface morphology. When ℓ<2, surface migration is limited by the lack of availability of surface radical sites, and the migrating surface species simply hop back and forth between two adjacent sites but do not travel far beyond their initial adsorption site. Thus, Eley-Rideal processes dominate the growth, leading to the rough surfaces seen in NCD and UNCD. The maximum or 'intrinsic' surface roughness occurs for nominally zero-migration conditions (ℓ=0) with an rms value of approximately five carbon atoms. Conversely, when migration occurs over greater distances (ℓ>2), Langmuir-Hinshelwood processes dominate the growth producing the smoother surfaces of MCD and SCD. By extrapolation, we predict that atomically smooth surfaces over large areas should occur once migrating species can travel approximately five sites (ℓ∼5). β-scission processes are found to be unimportant for MCD and SCD growth conditions, but can remove up to 5% of the adsorbing carbon for NCD and UNCD growth. C1Hx insertion reactions also contribute <1% to the growth for nearly all conditions, while C2Hx (x<2) insertion reactions are negligible due their very low concentrations at the surface. Finally, the predictions for growth rate and morphology for UNCD deposition in a microwave system were found to be anomalous compared to those for all the other growth conditions, suggesting that carbonaceous particulates created in these plasmas may significantly affect the gas chemistry. [ABSTRACT FROM AUTHOR]

Streaming transport of the two-dimensional (2D) electron gas in a model GaN-based heterostructure is investigated using the ensemble Monte Carlo simulation method. It is demonstrated that interface roughness (IFR) scattering, being, in contrast to three-dimensional (3D) transport, an additional relevant scattering mechanism, plays a crucial role in fulfilling the streaming conditions for 2D transport. For a calculation of the IFR scattering rates we use the widely adopted Gaussian and exponential autocovariance functions to quantitatively describe the interface roughness. Even neglecting the interface roughness the streaming conditions are fulfilled only at low temperatures, similar to the 3D case. Taking into account IFR scattering, the nearly quasiballistic motion of 2D electrons in the passive region (below the optical phonon energy hωLO), being one of the necessary conditions for the streaming transport, can be realized only for sufficiently smooth interfaces. [ABSTRACT FROM AUTHOR]

The junction space-charge region (JSCR) is modeled as a separate region with carrier recombination at the surface and in the bulk. Bulk recombination is modeled according to the idealized model of C. T. Sah, R. N. Noyce, and W. Shockley [Proc. IRE45, 1228 (1957)]. JSCR surface recombination is modeled by combining at high biases the approaches of A. S. Grove [Physics and Technology of Semiconductor Devices (Wiley, New York, 1967), pp. 301–302] and of C. H. Henry, R. A. Logan, and F. R. Merrit [J. Appl. Phys. 49, 3530 (1978)]. In the treatment, it is assumed that the densities of states in the bulk and at the surface are related to each other. The transport equations are solved in JSCR at high biases and an expression for the JSCR recombination current is obtained. The model is adjusted for Si emitters and diodes, in such a way that it agrees with the numerical simulation program PC1D at all voltages. [ABSTRACT FROM AUTHOR]

Proposes a numerical method for simulating the non-normal incidence reflectance difference spectroscopy (RDS) spectra of biaxial anisotropic multilayer systems. Description on the RDS spectra of a typical ZnSe/GaAs sample; Presentation of the theory for the biaxial ZnSe/GaAs interface RDS; Overview on the numerical simulation.

The analysis of injection-dependent charge carrier lifetimes is a well-established method to determine material and interface quality in crystalline silicon wafer-based device structures such as solar cells. However, for thin films, this method has rarely been used. One reason is that the physical interpretation of experimental data must rely on advanced theoretical models. In this study, we show by numerical simulations and analytical approximations that the effective charge carrier lifetime in thin films is heavily affected by space charge regions (SCR) over a wide range of injection levels. By analysis of the characteristic features in the injection-dependent effective charge carrier lifetime curves, qualitative information about SCRs that occur at grain boundaries or interfaces can be obtained. In contrast, information about the defect density can only be extracted in a very limited range of injection levels and the relationship between effective charge carrier lifetime and the quasi-Fermi level splitting, which is limiting the open circuit voltage of wafer-based solar cells, is not valid in thin films. On the basis of this theoretical study, we analyze measurements of effective charge carrier lifetime in 1.5 μm thin and 2 μm fine-grained polycrystalline silicon films with lifetimes of up to 100 μs and find experimental evidence for grain boundary potential barriers. Finally, we present guidelines for optimized photoconductance measurements and the evaluation of charge carrier lifetimes in thin films, in general. [ABSTRACT FROM AUTHOR]

Resonant tunneling features through impurity clusters embedded in an insulating matrix have been examined through the inter-play between the size of the clusters and the inter-cluster distance. Constructive interference phenomena were tuned through a systematic study of different geometrical configurations, thereby controlling confinement in quasi-bound states. Gaussian trap potentials have been used to simulate the imperfect barrier-well interface associated with disordered materials. Strongly localized states can be formed successfully despite weak disorder as illustrated by breaking the symmetry in the horizontal configuration. To this end, triangular cluster configurations were investigated under a variety of conditions including various shapes and orientations. The effects of disorder created effectively by the arbitary configurations destroy the Fano resonance, which is previlent in conductance spectra and consequently reduce the peak to valley ratio of the resonant peak in current vs. voltage curves. However the formation of two quasi-bound states is demonstrated, suggesting possible applications for disordered naturally grown systems of impurity clusters. This work addresses the controlled lifetime of quasi-bound states and can inform the design of fast switching devices based on high band gap materials by the astute incorporation of impurity clusters with specific geometrical configurations. [ABSTRACT FROM AUTHOR]

As a growing importance is placed on developing more efficient organic solar cells, understanding the behavior of free charge carriers at the metal/organic (M/O) interface is critical. One of the current challenges is understanding surface losses, essentially the loss of free charge carriers at the electrode/organic interface. In this paper, we use device model simulations to study such phenomena and we pay particular attention to the role of polaron pair (PP) M/O interfacial dissociation. The origin of surface losses is through the extraction of free charge carriers from the wrong electrodes, or direct surface recombination of PPs. Through simulation, we find that a high injection barrier leads to a large surface loss. In addition, surface loss increases with both the interfacial dissociation rate and PP diffusivity. Efficient interfacial dissociation can significantly enhance surface losses if the PP diffusivity is relatively large. Furthermore, current voltage characteristics reveal that surface losses undermine the device operating parameters and efficiency. Interlayers inserted at the M/O interface could block wrong electrode carriers, suppress the interfacial dissociation and reduce surface losses. [ABSTRACT FROM AUTHOR]