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Notes: Open-volume defects introduced in Si(100) crystals during fluorine implantation were investigated by variable-energy positron beam depth profiling. The behavior of the implantation-induced lattice defects upon high temperature annealing and their role in the surface-oriented diffusion of F impurities were examined. The defects become mobile and undergo recovery at temperatures below 550 °C, i.e., well before the onset of fluorine diffusion as seen by secondary ion mass spectroscopy (SIMS) profiling. This behavior suggests that after irradiation and annealing the fluorine occupies substitutional sites to which positrons are insensitive. The anomalous F diffusion seen in SIMS has been explained through a two-step diffusion mechanism, in which the diffusion kinetics is determined by dissociation of the substitutional F into an interstitial F and a vacancy, followed by a rapid diffusion of the interstitial F and the vacancy through the crystal to the surface.

Notes: In the past few years, there has been rapid growth in the positron annihilation spectroscopy (PAS) of overlayers, interfaces, and buried regions of semiconductors. There are few other techniques that are as sensitive as PAS to low concentrations of open-volume-type defects. The characteristics of the annihilation gamma rays depend strongly on the local environment of the annihilation sites and are used to probe defect concentrations in a range inaccessible to conventional defect probes, yet which are important in the electrical performance of device structures. We show how PAS can be used as a nondestructive probe to examine defects in technologically important Si-based structures. The discussion will focus on the quality of overlayers, formation and annealing of defects after ion implantation, identification of defect complexes, and evaluation of the distribution of internal electric fields. We describe investigations of the activation energy for the detrapping of hydrogen from SiO2−Si interface trap centers, variations of interface trap density, hole trapping at SiO2−Si interfaces, and radiation damage in SiO2−Si systems. We also briefly summarize the use of PAS in compound semiconductor systems and suggest some future directions.

Notes: The measurement of quantum-size behavior in semiconductor crystals has been examined through an analysis of the size dependence of the semiconductor's absorption edge. In past studies, there appeared to be little agreement between theory and experiment for very small crystals. In this paper, the effects of crystal-size distribution and tunneling of the carrier wave functions into the quantum well barrier are considered. An analysis of the microstructure size and absorption edge of CdTe clusters in a glass matrix is conducted with samples ranging from 0.16 to 0.8 times the exciton Bohr diameter at the Γ point and from 1 to 5 times the exciton Bohr diameter at the L point. Results show fully coupled exciton behavior at the L point and a more complex process at the Γ point. In the latter, the band-gap energy increase with decreasing cluster size is significantly smaller than that calculated using a model in which the photoexcited carriers are assumed to be confined to a monosize set of clusters bounded by an infinite potential well. Analysis presented here shows that this discrepancy can be explained in part by inhomogeneous broadening of the absorptive transition and by carrier penetration into the insulator. The quantum-size behavior of CdTe crystals at the Γ point is subsequently found to follow fully decoupled carrier behavior modeled by Efros and Efros [Sov. Phys. Semicond. 16, 772 (1982)] when the inhomogeneous broadening and tunneling effects are taken into account.

Notes: Visible light emission from Si+ implanted SiO2 layers as a function of different annealing conditions (temperature, time and ambient) is studied. It is shown that a 560 nm band, present in as implanted samples, increases its intensity for increasing annealing temperatures and is still observed after annealing at 1000 °C. The emission time is fast (0.5–2 ns). A second band centered at 780 nm is detected after annealing at 1000 °C. The intensity of the 780 nm band further increases when hydrogen annealing was performed. The emission time is long (1μs–0.3 ms). Based on the annealing behavior and on the emission times, the origin of the two bands is discussed. © 1996 American Institute of Physics.

Notes: X-ray photoemission spectroscopy (XPS) and positron annihilation spectroscopy (PAS) have been used to characterize the surface versus bulk composition, electronic, and physical structure of polycrystalline Cu(In,Ga)Se2 thin-film interfaces. Angle-resolved high-resolution photoemission measurements on the valence-band electronic structure and Cu 2p, In 3d, Ga 2p, and Se 3d core lines were used to evaluate the surface and near surface chemistry of CuInSe2 and Cu(In,Ga)Se2 device grade thin films. XPS compositional depth profiles were also acquired from the near surface region. PAS was used as a nondestructive, depth-sensitive probe for open-volume-type defects. Results of these measurements are related to device efficiencies to show the effects of compositional variations and defect concentrations in the near surface region on device performance. © 1995 American Institute of Physics.

Notes: Simulations of the time-dependent friction controlling rotational, translational, and vibrational motions of dipolar diatomic solutes in acetonitrile and methanol have been used to examine the nature of "dielectric" friction. The way in which electrical interactions increase the friction beyond that present in nonpolar systems is found to be rather different than what is anticipated by most theories of dielectric friction. Long-range electrostatic forces do not simply add an independent contribution to the friction due to short-ranged or "mechanical" sources (modeled here in terms of Lennard-Jones forces). Rather, the electrical and Lennard-Jones contributions are found to be strongly anticorrelated and not separable in any useful way. For some purposes, the mechanism by which electrical interactions increase friction is better viewed as a static electrostriction effect: electrical forces cause a subtle increase in atomic density in the solute's first solvation shell, which increases the amplitude of the force fluctuations derived from the Lennard-Jones interactions, i.e., the mechanical friction. However, electrical interactions also modify the dynamics of the friction, typically adding a long-time tail, which significantly increases the integral friction. Both of these effects must be included in a correct description of friction in the presence of polar interactions. © 2000 American Institute of Physics.

Notes: We introduce a dynamical Smart Monte Carlo algorithm and assess its applicability for simulating the rare-event dynamics of adsorbate diffusion. Using the dynamical Smart Monte Carlo method, we simulate the self-diffusion of an adatom in the Cu/Cu(001) and Rh/Rh(111) systems and we compare the simulated diffusion coefficients to values arising from molecular dynamics and transition-state theory. We find that the accuracy of Smart Monte Carlo is sensitive to details of the potential-energy surface. For Cu/Cu(001), the agreement between dynamical Smart Monte Carlo, molecular dynamics, and transition-state theory is excellent. A similar comparison for the Rh/Rh(111) systems shows discrepancies between these three techniques. We find that the origins of the discrepancies in the Rh/Rh(111) system are transition-state recrossings, for small simulation time steps, and low escape rates of the adatom from the binding sites, at large time steps. We examine the sampling and dynamics in trajectories using a smaller time step for motion perpendicular to the surface than that for parallel motion. These studies show that low Smart Monte Carlo escape rates in the Rh/Rh(111) system can be correlated to excessive sampling, beyond the configurational space of the potential-energy minimum, at large time steps. Recrossings can be understood to arise from the absence of velocity correlations in the low-friction, transition-state region and can be minimized through the use of a large time step for parallel motion. With the appropriate choice of simulation time steps it is possible to improve the agreement between dynamical Smart Monte Carlo and more rigorous dynamical techniques. © 1996 American Institute of Physics.

Notes: This paper describes results of simulations of solvation dynamics of a variety of solutes in two reference solvents, acetonitrile and methanol. Part of these studies involve attempts to realistically model the solvation dynamics observed experimentally with the fluorescence probe coumarin 153 (C153). After showing that linear response simulations afford a reliable route to the dynamics of interest, experimental and simulation results for C153 are compared. Agreement between the observed and calculated dynamics is found to be satisfactory in the case of acetonitrile but poor in the case of methanol. The latter failure is traced to a lack of realism in the dielectric properties of the methanol model employed. A number of further simulations are then reported for solvation of a number of atomic, diatomic, and benzenelike solutes which are used to elucidate what features of the solute are important for determining the time dependence of the solvation response. As far as large polyatomic solutes like C153 are concerned, the solute attribute of foremost importance is shown to be the "effective moment'' of its charge distribution (actually the difference between the S1 and S0 charge distributions). This effective moment, determined from consideration of continuum electrostatics, provides a simple measure of how rapidly the solute's electric field varies spatially in the important regions of the solvent. Simulations of fictitious excitations in a benzene solute show that this single quantity is able to correlate the dynamics observed in widely different solutes.Also explored is the effect of solute motion on its solvation dynamics. While of minor relevance for large solutes like C153, in small solutes of the size of benzene, solute motion can dramatically enhance the rate of solvation. A model based on independent solvent dynamics and solute rotational motion is able to account for the bulk of the observed effects. Finally, the influence of solute polarizability on solvation dynamics is considered. Simulations of diatomic molecules with a classical polarizability show that the rate of solvation decreases roughly in proportion to the polarizability of the solute. This dynamical effect can be understood in terms of the change that polarizability produces on the solvation force constant. These simulations indicate that the magnitude of the effect should be relatively small (10%–25%) in real systems, at least in the linear response limit. © 1995 American Institute of Physics.