The mechanism underlying silicon oxide based resistive random-access memory (ReRAM).

In this work, we have inspected the theoretical resistive switching properties of two ReRAM models based on heterojunction structures of Cu/SiO x nanoparticles (NPs)/Si and Si/SiO x NPs/Si, in which dielectric layers of the silica nanoparticles present dislocations at bicrystal interfaces. To validate the theoretical model, a charge storage device with the structure Cu/SiO x /Si was fabricated and its ReRAM properties were studied. Our examinations on the electrical, thermal and structural aspects of resistive switching uncovered the switching behavior relies upon the material properties and electrical characteristics of the switching layers, as well as the metal electrodes and the interfacial structure of grains within the dielectric materials. We also determined that the application of an external electric field at Grain Boundaries (GB) is crucial to resistive switching behavior. Moreover, we have demonstrated that the switching behavior is influenced by variations in the atomic structure and electronic properties, at the atomic length scale and picosecond timescale. Our findings furnish a useful reference for the future development and optimization of materials used in this technology.

Carrier Mobility Calculation for Monolayer Black Phosphorous.

Monolayer black phosphorous (BP) is a commonly used semiconducting two-dimensional material, thanks to its unique electronic properties of an atomically thin two-dimensional layered structure and its ability to be applied in a novel nanoscale metal-oxide-semiconductor field-effect device. In this paper, we focus on a new compact band structure model and apply it to electron mobility calculations for monolayer BP. We propose a new compact band model based on an effective mass approximation considering a second-order non-parabolic correction to calculate the band structure, density of states, velocity squared, and other physical quantities of monolayer BP. Electron mobility using the Kubo-Greenwood formula is calculated based on the new corrected compact band model. Our new compact band model is very useful to TCAD simulation and design of future transistor devices with monolayer BP.

Using U-Net convolutional neural network to model pixel-based electrostatic potential distributions in GaN power MIS-HEMTs.

This study demonstrates a novel use of the U-Net convolutional neural network (CNN) for modeling pixel-based electrostatic potential distributions in GaN metal-insulator-semiconductor high-electron mobility transistors (MIS-HEMTs) with various gate and source field plate designs and drain voltages. The pixel-based images of the potential distribution are successfully modeled from the developed U-Net CNN with an error of less than 1% error relative to a TCAD simulated reference of a 500-V electrostatic potential distribution in the AlGaN/GaN interface. Furthermore, the modeling time of potential distributions by U-Net takes about 80 ms. Therefore, the U-Net CNN is a promising approach to efficiently model the pixel-based distributions characteristics in GaN power devices.

Investigation into the mechanical properties of single-walled carbon nanotube heterojunctions.

The mechanical properties of finite-length (6,0)/(8,0) single-walled carbon nanotube (SWCNT) heterojunctions with respect to different kinds of connection segments, either coaxial or bias, are investigated using molecular dynamics simulation calculations. It is found that the resulting significant deformation of structure and significant drop of stress under yielding strain is due to the strain localization. Moreover, the deformation is occurred below the heptagon ring in the thinner segment of the heterojunctions under tension at different temperatures, whereas under compression it occurs on the heptagon ring. The computed atomic bond number distribution and radius distribution function are applied to determine the deformed atomic structure. Finally, with increasing temperature, the yielding stresses decrease for both coaxial and bias heterojunctions under tension and compression, while the dependence of temperature on the Young's modulus of the heterojunctions is only observed in the case of tension.

Device simulations with A U-Net model predicting physical quantities in two-dimensional landscapes.

Although Technology Computer-Aided Design (TCAD) simulation has paved a successful and efficient way to significantly reduce the cost of experiments under the device design, it still encounters many challenges as the semiconductor industry goes through rapid development in recent years, i.e. Complex 3D device structures, power devices. Recently, although machine learning has been proposed to enable the simulation acceleration and inverse­design of devices, which can quickly and accurately predict device performance, up to now physical quantities (such as electric field, potential energy, quantum-mechanically confined carrier distributions, and so on) being essential for understanding device physics can still only be obtained by traditional time-consuming self-consistent calculation. In this work, we employ a modified U-Net and train the models to predict the physical quantities of a MOSFET in two-dimensional landscapes for the first time. Errors in predictions by the two models have been analyzed, which shows the importance of a sufficient amount of data to prediction accuracy. The computation time for one landscape prediction with high accuracy by our well-trained U-Net model is much faster than the traditional approach. This work paves the way for interpretable predictions of device simulations based on convolutional neural networks.

Target molecular simulations of RecA family protein filaments.

Modeling of the RadA family mechanism is crucial to understanding the DNA SOS repair process. In a 2007 report, the archaeal RadA proteins function as rotary motors (linker region: I71-K88) such as shown in Figure 1. Molecular simulations approaches help to shed further light onto this phenomenon. We find 11 rotary residues (R72, T75-K81, M84, V86 and K87) and five zero rotary residues (I71, K74, E82, R83 and K88) in the simulations. Inclusion of our simulations may help to understand the RadA family mechanism.

Dynamical property of water droplets of different sizes adsorbed onto a poly(methyl methacrylate) surface.

A molecular dynamics approach has been employed to study the dynamical behavior of a water droplet adsorbed on a poly(methyl methacrylate) (PMMA) surface. Several sizes of water droplets are considered in order to understand the size influence of the droplet on the dynamical properties of water molecules on the PMMA substrate. The local density profile of water molecules in the droplet upon impact with the PMMA surface is calculated, and the result shows an increase in water penetration with a decrease in the size of the droplet. By examining the velocity field, the regular motion of the water droplet is found both during the equilibrium process and after the droplet reaches the equilibrium state. The dynamical behavior of water molecule is studied by the velocity autocorrelation function (VACF) in different regions for different sizes of water droplets. The result shows that VACFs in different regions are significantly influenced for the droplet with 500 water molecules than for that with 2000 water molecules. Calculations in different regions are made for the vibrational spectrum of the oxygen atom, as well as for hydrogen bond dynamics, the lifetime, and the relaxation time of the hydrogen bond. The changes in the hydrogen bond dynamics are consistent with the change in the distribution of the hydrogen bond angle. We conclude that the dynamical properties of the water molecule are significantly affected by the region relative to the surface but only weakly influenced by the size of the droplet.

Hydrogen-bond structure at the interfaces between water/poly(methyl methacrylate), water/poly(methacrylic acid), and water/poly(2-aminoethylmethacrylamide).

The molecular dynamics approach was employed to study the structural characteristics at the interface of water/poly(methyl methacrylate) (PMMA), water/poly(methacrylic acid) (PMAA), and poly(2-aminoethylmethacrylamide) (PAEMA). It is found that the water on the PMAA surface shows a significant increase in the density at the interface, with a greater number of water molecules permeating into the bulk of the substrate region. The structure of hydrogen bonds of water and the radial distribution function for given polar atoms in the polymer substrate are calculated. We found that a network structure of hydrogen bonding between water and the polar atom of the polymer forms at the interface. PMAA exhibits a more hydrophilic property than PMMA and PAEMA because it generates a shell-like structure of water molecules around its functional group. Finally, the hydrogen bond numbers of PMMA, PMAA, and PAEMA are also analyzed. The results detail the hydrogen bond structure of each specific atom and find that, in all three cases, the carboxyl oxygen attracts the greatest number of water molecules compared with other atoms.

The scratch behaviors of copper bi-layers by a diamond tip: a molecular statics study.

The scratch deformation behaviors of two bicrystal coppers (Cu(100)/Cu(110) and Cu(110)/Cu(100)) during the nanoscratching process were explored and compared with their single crystal ingredients by the molecular statics simulations. The effects of lattice configuration and scratch depth were investigated in this study. The results showed that the motion of dislocations was blocked in the bicrystal interface until the dislocations accumulated enough energy to move. From the study, it was found that the bicrystal interfaces can provide resistance to the motion of dislocations, and can strengthen the mechanical properties of copper materials.

The interfacial behavior of water/PMMA thin film under normal compression.

Molecular dynamics simulation (MD) has been used to investigate the structure property of water/PMMA interface under compression and compression release. A virtual repulsive wall was employed to generate a normal compression strain on the simulation model, leading a compressive system. In order to understand the difference of interfacial phenomenon between the system under strain and under release, the hydrogen bond and density distributions of water and PMMA along the normal direction are calculated. The results show that the hydrogen bond distribution profile of compressive system is different from that of the release system at the same strain. It demonstrates that the characteristic structure of water/PMMA interface under a compression-release cycle is not reversible.

Adsorption and dissociation of the O2 on W(111) surface: a density functional theory study.

The adsorption and dissociation of O2 molecules on W(111) surface have been studied at the density functional theory (DFT) level in conjunction with the projector augmented wave (PAW) method. All passable dissociation reaction paths of O2 molecule on W(111) surface are considered. The nudged elastic band (NEB) method is applied to locate transition states, and minimum energy pathways (MEP). We find that there is an existing of little barriers for the dissociations reaction of O2 molecule. Ab initio molecular dynamics simulation is also preformed to study the adsorption and dissociation mechanism of O2 molecules on the W(111) surface. Our results indicate that O2 molecule will be dissociated by inclined deposition at temperature of 10 K, but can stable adsorb on top site by normal deposition. The change of bond length and adsorption energy in process of dissociation of O2 molecules on the W(111) surface are also calculated. The O2 coverage effect is also discussed in this paper.

Penetration and adsorption of a water droplet causing local deformation of the poly(methyl methacrylate) surface.

A molecular dynamics approach has been employed to study the wetting behavior of poly(methyl methacrylate) (PMMA). The flexible and rigid models of PMMA substrate are compared. The results verify that the rigid model is not suitable to act as the PMMA substrate in simulation because it prevents the diffusion of PMMA molecules, which affects the penetration behavior of water molecules. The contact angle of different sizes of water droplets on the PMMA surface and local root-mean-square roughness have been calculated. The local root-mean-square roughness increases with decreasing size of water droplet. As the number of water molecules in the droplet falls below 1000, the contact angle of the water droplet and the permeability of the PMMA substrate are affected significantly because of the lower adsorption energy between the water molecules and the diffusion of the outmost PMMA molecules on the surface. When the droplet is composed of more than 1000 water molecules, the contact angle shows an agreement with experimental results. Finally, the hydrogen-bonded number as a function of distance along the Z direction and the distribution of the hydrogen-bonded number and adjacent number in different regions are discussed, with results showing that the hydrogen-bonded number is in inverse proportion to the number of water molecules of the droplet in the region below the dividing surface.

Modeling of the polyethylene and poly(L-lactide) triblock copolymer: a dissipative particle dynamics study.

Dissipative particle dynamics (DPD), a mesoscopic simulation approach, has been used to investigate the effect of the arrangement of the microstructure and the effect of the volume fraction on the structural properties of the immiscible polyethylene (PE)/poly(L-lactide) (PLLA) polymer in the triblock copolymer system. In this work, the interaction parameter in DPD simulation, related to the Flory-Huggins interaction parameter chi, is estimated by the calculation of mixing energy for each pair of components in molecular dynamics simulation. The immiscibility property of PE and PLLA polymers induces phase separation and exhibits different architectures at different volume fractions. In order to obtain the structural property, the radius of gyration and the end-to-end distance are used to observe the detailed arrangement of the triblock copolymer. The results show first that the relative volume fractions of PE and PLLA directly affect the bridge and loop fraction, and, second, that whether or not the arrangement is symmetrical or asymmetrical affects the equilibrium structure in the triblock copolymer system. Moreover, as the chain length of the component chains within the PE-PLLA-PE triblock copolymer increase, those component chains become softer; therefore, this directly affects the bridge and loop fraction.

Combined molecular dynamics and dissipative particle dynamics to study of the microstructure of poly(L-lactide)/polyethylene blends.

Different type of polymers miscibility has been induced great interest, owing to its relevance to the understanding of processing and performance properties of blends containing different type of polymers. In this article, we investigate the microstructure of poly(L-lactide) (PLLA)/polyethylene (PE) blends. The simulation method is adopted molecular dynamics and dissipative particle dynamics. The results show that the stable microstructures are type of cylinder and lamellae with volume ratio (VPE/VPLLA = 3/7). Furthermore, the lateral compression test is also used to study the stability of microstructure.

Temperature effect on the dynamic behavior of tricarboxylic acid derivatives in two-dimensional network structures.

The temperature effect on the adsorption behavior and the dynamic behavior of TCMB 2D network structure on the Au(111) substrate has been investigated. From the calculation of the adsorbed energy between the molecule and the Au(111) substrate, it can be found that there are significant changes in adsorbed energy as the temperature increase; moreover, different migration features are appeared at different specific temperature, owing to the deformation of the 2D network structure changed. The mean square displacement (MSD) and diffusion coefficient are calculated to study the migration property and dynamical behavior of 2D TCMB networks at specific temperatures.

Chain-length effects on conformations of methyl methacrylate-oligomer thin films on an Au(111) substrate.

Molecular dynamics simulations were employed to investigate chain-length effects on conformations of methyl methacrylate (MMA)-oligomer thin films on an Au(111) substrate. Some observations were obtained from the present research. For short chain films, there is a sharp peak in the density profile of the MMA monomers for the adsorption region and the thin films exhibit a flattened conformation in the adsorption and the surface regions. For long chain films, however, there is no sharp peak in the whole density profile and a snake-like conformation appears in the adsorption region, which shrinks and convolutes gradually in the bulk region and even more in the surface region of the thin film.

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics.

This paper reports an array-designed C84-embedded Si substrate fabricated using a controlled self-assembly method in an ultra-high vacuum chamber. The characteristics of the C84-embedded Si surface, such as atomic resolution topography, local electronic density of states, band gap energy, field emission properties, nanomechanical stiffness, and surface magnetism, were examined using a variety of surface analysis techniques under ultra, high vacuum (UHV) conditions as well as in an atmospheric system. Experimental results demonstrate the high uniformity of the C84-embedded Si surface fabricated using a controlled self-assembly nanotechnology mechanism, represents an important development in the application of field emission display (FED), optoelectronic device fabrication, MEMS cutting tools, and in efforts to find a suitable replacement for carbide semiconductors. Molecular dynamics (MD) method with semi-empirical potential can be used to study the nanoindentation of C84-embedded Si substrate. A detailed description for performing MD simulation is presented here. Details for a comprehensive study on mechanical analysis of MD simulation such as indentation force, Young's modulus, surface stiffness, atomic stress, and atomic strain are included. The atomic stress and von-Mises strain distributions of the indentation model can be calculated to monitor deformation mechanism with time evaluation in atomistic level.

Microyielding of core-shell crystal dendrites in a bulk-metallic-glass matrix composite.

In-situ synchrotron x-ray experiments have been used to follow the evolution of the diffraction peaks for crystalline dendrites embedded in a bulk metallic glass matrix subjected to a compressive loading-unloading cycle. We observe irreversible diffraction-peak splitting even though the load does not go beyond half of the bulk yield strength. The chemical analysis coupled with the transmission electron microscopy mapping suggests that the observed peak splitting originates from the chemical heterogeneity between the core (major peak) and the stiffer shell (minor peak) of the dendrites. A molecular dynamics model has been developed to compare the hkl-dependent microyielding of the bulk metallic-glass matrix composite. The complementary diffraction measurements and the simulation results suggest that the interface, as Maxwell damper, between the amorphous matrix and the (211) crystalline planes relax under prolonged load that causes a delay in the reload curve which ultimately catches up with the original path.

Binding hot-spots in an antibody-ssDNA interface: a molecular dynamics study.

Simulating antigen-antibody interactions is essential for elucidating antigen-antibody mechanics. Proteins interactions are vital for elucidating antibody-ssDNA associations in immunology. Therefore, this study investigated the dissociation of the human systemic lupus erythematosus antibody-ssDNA complex structure. Dissociation (i.e. the distance between the center of mass of the ssDNA and the antibody) is also studied using the potential of mean force calculations based on molecular dynamics and the explicit water model. The MM-PBSA method is also used to prove our dissociation simulations. With 605 nanosecond molecular dynamics simulations, the results indicate that the 8 residues (i.e. Gly44 (HCDR2), Asn54 (HCDR2), Arg98 (HCDR3), Tyr100 (HCDR3), Asp101 (HCDR3), Tyr32 (LCDR1), Tyr49 (LCDR2) and Asn50 (LCDR2)), and the five inter-protein molecular hydrogen bonds may profoundly impact the antibody-ssDNA interaction, a finding which may be useful for protein engineering of this antibody-ssDNA structure. Experimental binding affinity of this antibody-ssDNA complex equals 7.00 kcal mol(-1). Our dissociation binding affinity is 7.96 ± 0.33 kcal mol(-1) and MM-PBSA binding affinity is 9.12 ± 1.65 kcal mol(-1), which is close to the experimental value. Additionally, the 8 residues Gly44 (HCDR2), Asn54 (HCDR2), Arg98 (HCDR3), Tyr100 (HCDR3), Asp101 (HCDR3), Tyr32 (LCDR1), Tyr49 (LCDR2) and Asn50 (LCDR2) may play a more significant role in developing bioactive antibody analogues.

Structure-dependent mechanical properties of ultrathin zinc oxide nanowires.

Mechanical properties of ultrathin zinc oxide (ZnO) nanowires of about 0.7-1.1 nm width and in the unbuckled wurtzite (WZ) phase have been carried out by molecular dynamics simulation. As the width of the nanowire decreases, Young's modulus, stress-strain behavior, and yielding stress all increase. In addition, the yielding strength and Young's modulus of Type III are much lower than the other two types, because Type I and II have prominent edges on the cross-section of the nanowire. Due to the flexibility of the Zn-O bond, the phase transformation from an unbuckled WZ phase to a buckled WZ is observed under the tensile process, and this behavior is reversible. Moreover, one- and two-atom-wide chains can be observed before the ZnO nanowires rupture. These results indicate that the ultrathin nanowire possesses very high malleability.