Strain relaxation and band-gap tunability in ternary InxGa1-xN nanowires

The alloy formation enthalpy and band structure of InGaN nanowires were studied by a combined approach of the valence-force field model, Monte Carlo simulation, and density-functional theory (DFT). For both random and ground-state structures of the coherent InGaN alloy, the nanowire configuration was found to be more favorable for the strain relaxation than the bulk alloy. We proposed an analytical formula for computing the band gap of any InGaN nanowires based on the results from the screened exchange hybrid DFT calculations, which in turn reveals a better band-gap tunability in ternary InGaN nanowires than the bulk alloy.

Effects of Sb, N, and period on the electronic properties of GaAs/GaInNAsSb superlattices

We have calculated the bond distributions and atom positions of GaAs/GalnNAsSb superlattices using Keating's semiempirical valence force field (VFF) model and Monte Carlo simulation. The electronic structures of the superlattices are calculated using folded spectrum method (FSM) combined with an empirical pseudopotential (EP) proposed by Williamson et al.. The effects of N and Sb on superlattice energy levels are discussed. We find that the deterioration of the optical properties induced by N can be explained by the localization of the conduction-band states around the N atom. The electron and hole effective masses of the superlattices are calculated and compared with the effective masses of the bulk GaAs and GaInAs.

Electronic properties of GaAs/GayIn1-yNxAs1-y-xSby superlattices

Using Keating's semiempirical valence force field model and Monte Carlo simulation, we calculate the bond distributions and atom positions of GaAs/GaInNAsSb superlattices. The electronic structures of the superlattices are calculated using the folded spectrum method combined with an empirical pseudopotential proposed by Williamson The effects of N and Sb on superlattice energy levels are discussed. The deterioration of the optical properties induced by N is explained by the localization of the conduction-band states around the N atom. The electron and hole effective masses of the superlattices are calculated and compared with the effective masses of the GaAs and GaInAs.

Analog-digital and digital-analog converters using single-electron and MOS transistors

This paper proposes two kinds of novel single-electron analog-digital conversion (ADC) and digital-analog conversion (DAC) circuits that consist of single-electron transistors (SETs) and metal-oxide-semiconductor (MOS) transistors. The SET/MOS hybrid ADC and DAC circuits possess the merits of the SET circuit and the MOS circuit. We obtain the SPICE macro-modeling code of the SET transistor by studying and fitting the characteristics of the SET with SPICE simulation and Monte Carlo simulation methods. The SPICE macro-modeling code is used for the simulation of the SET/MOS hybrid ADC and DAC circuits. We simulate the performances of the SET/MOS hybrid 3-b ADC and 2-b DAC circuits by using the H-SPICE simulator. The simulation results demonstrate that the hybrid circuits can perform analog-digital and digital-analog data conversion well at room temperature. The hybrid ADC and DAC circuits have advantages as-follows: 1) compared with conventional circuits, the architectures of the circuits are simpler; 2) compared with single electron transistor circuits, the circuits have much larger load capability; 3) the power dissipation of the circuits are lower than uW; 4) the data conversion rate of the circuits can exceed 100 MHz; and 5) the resolution of the ADC and DAC circuits can be increased by the pipeline architectures.

Quantum trajectory analysis for electrical detection of single-electron spin resonance

A Monte Carlo simulation on the basis of quantum trajectory approach is carried out for the measurement dynamics of a single-electron spin resonance. The measured electron, which is confined in either a quantum dot or a defect trap, is tunnel coupled to a side reservoir and continuously monitored by a mesoscopic detector. The simulation not only recovers the observed telegraphic signal of detector current, but also predicts unique features in the output power spectrum which are associated with electron dynamics in different regimes.

Quantum well controller

A quantum well controller (QWC) consisting of a direct-gap/indirect-gap quantum well and a doping interface is proposed to control the dynamic operation of the Gunn active layer. Through the Monte Carlo simulation a new relaxation mode for this new device is found. The oscillation and amplification behavior of the Gunn active layer under the control of the QWC is investigated theoretically and experimentally. All work demonstrates the great control capacity of the QWC and provides a new way to improve the performance of semiconductor devices. A new oscillation diode made of the QWC and a Gunn active layer has been designed and fabricated. In the 8 mm band the highest pulse output power of these diodes is 2.55 W and the highest conversion efficiency is 18%.

Phase equilibria and plate-fluid interfacial tensions for associating hard sphere fluids confined in slit pores

The excess Helmholtz free energy functional for associating hard sphere fluid is formulated by using a modified fundamental measure theory [Y. X. Yu and J. Z. Wu, J. Chem. Phys. 117, 10156 (2002)]. Within the framework of density functional theory, the thermodynamic properties including phase equilibria for both molecules and monomers, equilibrium plate-fluid interfacial tensions and isotherms of excess adsorption, average molecule density, average monomer density, and plate-fluid interfacial tension for four-site associating hard sphere fluids confined in slit pores are investigated. The phase equilibria inside the hard slit pores and attractive slit pores are determined according to the requirement that temperature, chemical potential, and grand potential in coexistence phases should be equal and the plate-fluid interfacial tensions at equilibrium states are predicted consequently. The influences of association energy, fluid-solid interaction, and pore width on phase equilibria and equilibrium plate-fluid interfacial tensions are discussed.

Guiding of 150 keV O6+ ions through nanocapillaries in an uncoated Al2O3 membrane: special time dependence of the transmission profile width

This paper reports that the transmission of O6+ ions with energy of 150keV through capillaries in an uncoated Al2O3 membrane was measured, and agreements with previously reported results in general angular distribution of the transmitted ions and the transmission fractions as a function of the tilt angle well fitted to Gaussian-like functions were observed. Due to using an uncoated capillary membrane, our c is larger than that using a gold-coated one with a smaller value of E-p/q, which suggests a larger equilibrium charge Q(infinity) in our experiment. The observed special width variation with time and a larger width than that using a smaller E-p/q were qualitatively explained by using mean-field classical transport theory based on a classical-trajectory Monte Carlo simulation.

Effects of pH on the Interactions and Conformation of Bovine Serum Albumin: Comparison between Chemical Force Microscopy and Small-Angle Neutron Scattering

The conformation of bovine serum albumin (BSA), as well as its interactions with negatively charged mica surfaces in saline solutions of different pH values, have been studied by small-angle neutron scattering (SANS) and chemical force microscopy (CFM), respectively. A new approach to extract the contribution of elementary interactions from the statistically averaged force-extension curves through self-consistent fitting was proposed and used to understand the effects of pH on the interactions and conformation of BSA in saline solutions. When pH increases, the SANS results reveal that the sizes of BSA molecules increase slightly, while the statistical analysis of the CFM results shows that the averaged pull-off force for the elongation monotonously decreases. The decrease of pull-off force with the increase of pH results from the decrease in the strength of hydrogen bonding and the number of interaction pairs, as well as the slight increase of the strength of van der Waals interaction. When pH approaches the isoelectric point (pI) of BSA, results from both SANS and CFM suggest a loss of long-range interactions in BSA molecules. Our results also suggest that the force-extension curve is mainly contributed by the van der Waals interaction. The combination of SANS and CFM provides new insight to understand the interactions and conformation of BSA molecules

Molecular dynamics study on the phase diagrams of linear and branched chain molecules

The particle transfer molecular dynamics is used to study the phase equilibria of linear and branched chain molecules. The scaling of the critical temperature versus chain length is obtained and the critical densities are found to decrease with increasing chain length, which are in agreement with the results of experiment and theory. The phase diagrams of the linear and the branched chain molecules nearly overlap with each other. Moreover, the radial distribution functions of linear and branched chain molecules in gas phase are very similar, but in the liquid phase, they are different for different kinds of chains.

Microphase Separation of Mixed Polymer Brushes: Dependence of the Morphology on Grafting Density, Composition, Chain-Length Asymmetry, Solvent Quality, and Selectivity

Microphase separation of binary mixed A/B polymer brushes exposed to different solvents is studied using Single-Chain-in-Mean-Field simulations. Effects of solvent quality and selectivity, grafting density, composition, and chain-length asymmetry are systematically investigated, and diagrams of morphologies in various solvents are constructed as a function of grafting density and composition or chain-length asymmetry. The structure of the microphase segregated morphologies lacks long-range periodic order, and it is analyzed quantitatively Using Minkowski measures.

Nucleation in A/B/AB blends: Interplay between microphase assembly and macrophase separation

We study the interplay between microphase assembly and macrophase separation in A/B/AB ternary polymer blends by examining the free energy of localized fluctuation structures (micelles or droplets), with emphasis on the thermodynamic relationship between swollen micelles (microemulsion) and the macrophase-separated state, using self-consistent field theory and an extended capillary model. Upon introducing homopolymer B into a micelle-forming binary polymer blend A/AB, micelles can be swollen by B. A small amount of component B (below the A-rich binodal of macrophase coexistence) will not affect the stability of the swollen micelles. A large excess of homopolymer, B, will induce a microemulsion failure and lead to a macrophase separation.

Effects of polar group saturation on physical gelation of Amphiphilic polymer solutions

Monte Carlo simulation on the basis of the comblike coarse grained nonpolar/polar (NP) model has been carried out to study the polar group saturation effect on physical gelation of amphiphilic polymer solutions. The effects of polar group saturation due to hydrogen bonding or ion bridging on the sol-gel phase diagram, microstructure of aggregates, and chain conformation of amphiphilic polymer solutions under four different solvent conditions to either the nonpolar backbone or the polar side chain in amphiphilic polymer chains have been investigated. It is found that an increase of polar group saturation results in a monotonically decreased critical concentration of gelation point, which can be qualitatively supported by the dynamic theological measurements on pectin aqueous solutions. Furthermore, various solvent conditions to either the backbone or the side chain have significant impact on both chain conformation and microstructure of aggregates. When the solvent is repulsive to the nonpolar backbone but attractive to the polar side chain, the polymer chains are collapsed, and the gelation follows the mechanism of colloidal packing; at the other solvent conditions, the gelation follows the mechanism of random aggregation.

Study of controllable aggregation morphology of ABA amphiphilic triblock copolymer in dilute solution by changing the solvent property

We have studied, both experimentally and theoretically, the aggregation morphology of the ABA amphiphilic triblock copolymer in dilute solution by changing the solvent property. Experimental results showed that the micellar morphology changed from spheres to rods and then to vesicles by changing the common solvent from N-N-dimethylformamide (DMF) to dioxane and then to tetrahydrofuran (THF). These controllable aggregates were also obtained by Monte Carlo simulation. The simulative results showed that the solvent property is a key factor that determines the copolymer aggregation morphology. The morphology changed from spheres to rods and then to vesicles by increasing the solvent solubility, corresponding to the change of stretched of the copolymer chains in the micellar cores. This result is in good agreement with the experimental one. Moreover, the simulative results revealed that the end-to-end distant of the ABA triblock copolymer in the vesicle was larger than that in the spheres and rods, indicating that the copolymer chains were more stretched in vesicles than in the spheres and rods. Furthermore, we gave the distribution of the fraction of the chain number with the end-to-end distance. The results indicated that the amount of folded chains is almost the same as that of stretched chains in the vesicle. Although most chains were folded, stretched chains could be found in the rod and sphere micelles.