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At least 757 records · Page 42

Formation and annealing of boron-oxygen defects in irradiated silicon and silicon-germanium n{sup +}–p structures

New findings on the formation and annealing of interstitial boron-interstitial oxygen complex (B{sub i}O{sub i}) in p-type silicon are presented. Different types of n+−p structures irradiated with electrons and alpha-particles have been used for DLTS and MCTS studies. Electronic excitation essentially changes the formation rate of B{sub i}O{sub i}. It has been found that the increase of oxygen content slows the B{sub i}O{sub i} annealing rate down. The activation energy of the B{sub i}O{sub i} dissociation has been determined and it was found that germanium doping does not change the activation energy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A methodology to identify and quantify mobility-reducing defects in 4H-silicon carbide power metal-oxide-semiconductor field-effect transistors

In this paper, we present a methodology for the identification and quantification of defects responsible for low channel mobility in 4H-Silicon Carbide (SiC) power metal-oxide-semiconductor field-effect transistors (MOSFETs). To achieve this, we use an algorithm based on 2D-device simulations of a power MOSFET, density functional simulations, and measurement data. Using physical modeling of carrier mobility and interface traps, we reproduce the experimental I-V characteristics of a 4H-SiC doubly implanted MOSFET through drift-diffusion simulation. We extract the position of Fermi level and the occupied trap density as a function of applied bias and temperature. Using these inputs, our algorithm estimates the number of possible trap types, their energy levels, and concentrations at 4H-SiC/SiO{sub 2} interface. Subsequently, we use density functional theory (DFT)-based ab initio simulations to identify the atomic make-up of defects causing these trap levels. We study silicon vacancy and carbon di-interstitial defects in the SiC side of the interface. Our algorithm indicates that the D{sub it} spectrum near the conduction band edge (3.25 eV) is composed of three trap types located at 2.8–2.85 eV, 3.05 eV, and 3.1–3.2 eV, and also calculates their densities. Based on DFT simulations, this work attributes the trap levels very close to the conduction band edge to the C di-interstitial defect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Titanium in silicon: Lattice positions and electronic properties

Secondary ion mass spectroscopy (SIMS) and deep level transient spectroscopy measurements were carried out on Czochralski (Cz)- and float-zone-grown (FZ) Si crystals, which were implanted with Ti ions and annealed in the temperature range 600–900 °C. The electrical behavior of Ti atoms is found to be different in Cz- and FZ-Si annealed at 650 °C, although the Ti SIMS profiles are similar. It is argued that interstitial Ti atoms (Ti{sub i}) in FZ-Si crystals interact with implantation-induced vacancies and take a substitutional position (Ti{sub s}). No energy levels which can be assigned to Ti{sub s} have been detected in this work or in previous experimental literature. However, previous calculations suggest that Ti{sub s} is a deep acceptor in Si. We show from density functional calculations that by taking proper account of interactions within the d-shell of the Ti impurity the electronic structure of Ti{sub s} has no levels in the band gap. The calculations show that Ti{sub i} is more energetically favorable than Ti{sub s} and that Ti{sub i} binds more strongly to the silicon vacancy than interstitial oxygen does, explaining the observed differences between FZ- and Cz-irradiated materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Dynamics of water in prussian blue analogues: Neutron scattering study

Dynamics of crystal water in Prussian blue (PB), Fe(III){sub 4}[Fe(II)(CN){sub 6}]{sub 3}.14H{sub 2}O and its analogue Prussian green (PG), ferriferricynaide, Fe(III){sub 4}[Fe(III)(CN){sub 6}]{sub 4}.16H{sub 2}O have been investigated using Quasielastic Neutron Scattering (QENS) technique. PB and its analogue compounds are important materials for their various interesting multifunctional properties. It is known that crystal water plays a crucial role towards the multifunctional properties of Prussian blue analogue compounds. Three structurally distinguishable water molecules: (i) coordinated water molecules at empty nitrogen sites, (ii) non-coordinated water molecules in the spherical cavities, and (iii) at interstitial sites exist in PB. Here spherical cavities are created due to the vacant sites of Fe(CN){sub 6} units. However, PG does not have any such vacant N or Fe(CN){sub 6} units, and only one kind of water molecules, exists only at interstitial sites. QENS experiments have been carried out on both the compounds in the temperature range of 260–360 K to elucidate the dynamical behavior of different kinds of water molecules. Dynamics is found to be much more pronounced in case of PB, compared to PG. A detailed data analysis showed that localized translational diffusion model could describe the observed data for both PB and PG systems. The average diffusion coefficient is found to be much larger in the PB than PG. The obtained domain of dynamics is found to be consistent with the geometry of the structure of the two systems. Combining the data of the two systems, a quantitative estimate of the dynamics, corresponding to the water molecules at different locations is made.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Tuning of deep level emission in highly oriented electrodeposited ZnO nanorods by post growth annealing treatments

Highly dense and c-axis oriented zinc oxide (ZnO) nanorods with hexagonal wurtzite facets were deposited on fluorine doped tin oxide coated glass substrates by a simple and cost-effective electrodeposition method at low bath temperature (80 °C). The as-grown samples were then annealed at various temperatures (T{sub A} = 100–500 °C) in different environments (e.g., zinc, oxygen, air, and vacuum) to understand their photoluminescence (PL) behavior in the ultra-violet (UV) and the visible regions. The PL results revealed that the as-deposited ZnO nanorods consisted of oxygen vacancy (V{sub O}), zinc interstitial (Zn{sub i}), and oxygen interstitial (O{sub i}) defects and these can be reduced significantly by annealing in different environments at optimal annealing temperatures. However, the intensity of deep level emission increased for T{sub A} greater than the optimized values for the respective environments due to the introduction of various defect centers. For example, for T{sub A} ≥ 450 °C in the oxygen and air environments, the density of O{sub i} defects increased, whereas, the green emission associated with V{sub O} is dominant in the vacuum annealed (T{sub A} = 500 °C) ZnO nanorods. The UV peak red shifted after the post-growth annealing treatments in all the environments and the vacuum annealed sample exhibited highest UV peak intensity. The observations from the PL data are supported by the micro-Raman spectroscopy. The present study gives new insight into the origin of different defects that exist in the electrodeposited ZnO nanorods and how these defects can be precisely controlled in order to get the desired emissions for the opto-electronic applications.

36 MATERIALS SCIENCE↗

Crystal orientation effects on helium ion depth distributions and adatom formation processes in plasma-facing tungsten

We present atomistic simulations that show the effect of surface orientation on helium depth distributions and surface feature formation as a result of low-energy helium plasma exposure. We find a pronounced effect of surface orientation on the initial depth of implanted helium ions, as well as a difference in reflection and helium retention across different surface orientations. Our results indicate that single helium interstitials are sufficient to induce the formation of adatom/substitutional helium pairs under certain highly corrugated tungsten surfaces, such as (1 1 1)-orientations, leading to the formation of a relatively concentrated layer of immobile helium immediately below the surface. The energies involved for helium-induced adatom formation on (1 1 1) and (2 1 1) surfaces are exoergic for even a single adatom very close to the surface, while (0 0 1) and (0 1 1) surfaces require two or even three helium atoms in a cluster before a substitutional helium cluster and adatom will form with reasonable probability. This phenomenon results in much higher initial helium retention during helium plasma exposure to (1 1 1) and (2 1 1) tungsten surfaces than is observed for (0 0 1) or (0 1 1) surfaces and is much higher than can be attributed to differences in the initial depth distributions alone. The layer thus formed may serve as nucleation sites for further bubble formation and growth or as a source of material embrittlement or fatigue, which may have implications for the formation of tungsten “fuzz” in plasma-facing divertors for magnetic-confinement nuclear fusion reactors and/or the lifetime of such divertors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Hard magnetic property enhancement of Co{sub 7}Hf-based ribbons by boron doping

Hard magnetic property enhancement of melt spun Co{sub 88}Hf{sub 12} ribbons by boron doping is demonstrated. B-doping could not only remarkably enhance the magnetic properties from energy product ((BH){sub max}) of 2.6 MGOe and intrinsic coercivity ({sub i}H{sub c}) of 1.5 kOe for B-free Co{sub 88}Hf{sub 12} ribbons to (BH){sub max} = 7.7 MGOe and {sub i}H{sub c} = 3.1 kOe for Co{sub 85}Hf{sub 12}B{sub 3} ribbons but also improve the Curie temperature (T{sub C}) of 7:1 phase. The (BH){sub max} value achieved in Co{sub 85}Hf{sub 12}B{sub 3} ribbons is the highest in Co-Hf alloy ribbons ever reported, which is about 15% higher than that of Co{sub 11}Hf{sub 2}B ribbons spun at 16 m/s [M. A. McGuire, O. Rios, N. J. Ghimire, and M. Koehler, Appl. Phys. Lett. 101, 202401 (2012)]. The structural analysis confirms that B enters the orthorhombic Co{sub 7}Hf (7:1) crystal structure as interstitial atoms, forming Co{sub 7}HfB{sub x}, in the as-spun state. Yet B may diffuse out from the 7:1 phase after post-annealing, leading to the reduction of Curie temperature and the magnetic properties. The uniformly refined microstructure with B-doping results in high remanence (B{sub r}) and improves the squareness of demagnetization curve. The formation of interstitial-atom-modified Co{sub 7}HfB{sub x} phase and the microstructure refinement are the main reasons to give rise to the enhancement of hard magnetic properties in the B-containing Co{sub 7}Hf-based ribbons.

36 MATERIALS SCIENCE↗

Molecular reordering processes on ice (0001) surfaces from long timescale simulations

We report results of long timescale adaptive kinetic Monte Carlo simulations aimed at identifying possible molecular reordering processes on both proton-disordered and ordered (Fletcher) basal plane (0001) surfaces of hexagonal ice. The simulations are based on a force field for flexible molecules and span a time interval of up to 50 μs at a temperature of 100 K, which represents a lower bound to the temperature range of earth's atmosphere. Additional calculations using both density functional theory and an ab initio based polarizable potential function are performed to test and refine the force field predictions. Several distinct processes are found to occur readily even at this low temperature, including concerted reorientation (flipping) of neighboring surface molecules, which changes the pattern of dangling H-atoms, and the formation of interstitial defects by the downwards motion of upper-bilayer molecules. On the proton-disordered surface, one major surface roughening process is observed that significantly disrupts the crystalline structure. Despite much longer simulation time, such roughening processes are not observed on the highly ordered Fletcher surface which is energetically more stable because of smaller repulsive interaction between neighboring dangling H-atoms. However, a more localized process takes place on the Fletcher surface involving a surface molecule transiently leaving its lattice site. The flipping process provides a facile pathway of increasing proton-order and stabilizing the surface, supporting a predominantly Fletcher-like ordering of low-temperature ice surfaces. Our simulations also show that eventual proton-disordered patches on the surface may induce significant local reconstructions. Further, a subset of the molecules on the Fletcher surface are susceptible to forming interstitial defects which might provide active sites for various chemical reactions in the atmosphere.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Anomalous C-V response correlated to relaxation processes in TiO{sub 2} thin film based-metal-insulator-metal capacitor: Effect of titanium and oxygen defects

Capacitance-voltage (C–V) and capacitance-frequency (C–f) measurements are performed on atomic layer deposited TiO{sub 2} thin films with top and bottom Au and Pt electrodes, respectively, over a large temperature and frequency range. A sharp capacitance peak/discontinuity (C–V anomalous) is observed in the C–V characteristics at various temperatures and voltages. It is demonstrated that this phenomenon is directly associated with oxygen vacancies. The C–V peak irreversibility and dissymmetry at the reversal dc voltage are attributed to difference between the Schottky contacts at the metal/TiO{sub 2} interfaces. Dielectric analyses reveal two relaxation processes with degeneration of the activation energy. The low trap level of 0.60–0.65 eV is associated with the first ionized oxygen vacancy at low temperature, while the deep trap level of 1.05 eV is associated to the second ionized oxygen vacancy at high temperature. The DC conductivity of the films exhibits a transition temperature at 200 °C, suggesting a transition from a conduction regime governed by ionized oxygen vacancies to one governed by interstitial Ti{sup 3+} ions. Both the C–V anomalous and relaxation processes in TiO{sub 2} arise from oxygen vacancies, while the conduction mechanism at high temperature is governed by interstitial titanium ions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Direct observation of the electronic structure in thermoelectric half-Heusler alloys Zr{sub 1−x}M{sub x}NiSn (M = Y and Nb)

This study investigates the electronic and local crystal structures of the hole-doped Zr{sub 1−x}Y{sub x}NiSn and electron-doped Zr{sub 1−x}Nb{sub x}NiSn alloys using synchrotron radiation photoemission spectroscopy (SR-PES) and synchrotron radiation X-ray powder diffraction (SR-XRD) measurements, thereby clarifying the mechanisms underlying the thermoelectric performance of the p- and n-type alloys. SR-XRD analysis reveals an interstitial Ni disorder in the half-Heusler structure and the substitution of the dopant Y and Nb atoms at the Zr site. SR-PES result shows that the variation in the electronic structure of the alloys due to doping can be explained on the basis of the rigid band model. The asymmetric pseudo-gap near the Fermi level, which is rather unexpected from the band structure calculation because of the presence of the interstitial Ni disorder, could possibly be the reason underlying poor thermoelectric performance of p-type half-Heusler ZrNiSn alloys when compared with the n-type counterparts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Iron and manganese-related magnetic centers in hexagonal silicon carbide: A possible roadmap for spintronic devices

The electronic and magnetic properties of manganese- and iron-doped 4H-SiC were investigated by first-principles calculations, using an all electron methodology. The results on stability, spin configurations, formation and transition energies, local magnetic moments, and hyperfine parameters were compared to available theoretical and experimental data. The results indicated that transition metal impurities are energetically more favorable in lattice sites with carbon atoms as their first nearest neighbors, in both substitutional and interstitial configurations, which results from the larger electronegativity of carbon with respect to that of silicon. The analysis of the electronic properties of those impurity centers showed that they could stay in several stable charge states, depending on the Fermi energy level position within the host SiC bandgap. Additionally, by computing the p-d exchange coupling constant, which is related to a spin polarization in the SiC valence band top, we explored the possibility of achieving macroscopic magnetism in SiC. The results indicated that some centers, in both substitutional and interstitial configurations, present reasonably strong magnetic couplings to mediate macroscopic magnetism at high temperatures, which may generate spin polarized currents, leading to applications in spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Chemical bonding in hydrogen and lithium under pressure

Though hydrogen and lithium have been assigned a common column of the periodic table, their crystalline states under common conditions are drastically different: the former at temperatures where it is crystalline is a molecular insulator, whereas the latter is a metal that takes on simple structures. On compression, however, the two come to share some structural and other similarities associated with the insulator-to-metal and metal-to-insulator transitions, respectively. To gain a deeper understanding of differences and parallels in the behaviors of compressed hydrogen and lithium, we performed an ab initio comparative study of these systems in selected identical structures. Both elements undergo a continuous pressure-induced s-p electronic transition, though this is at a much earlier stage of development for H. The valence charge density accumulates in interstitial regions in Li but not in H in structures examined over the same range of compression. Moreover, the valence charge density distributions or electron localization functions for the same arrangement of atoms mirror each other as one proceeds from one element to the other. Application of the virial theorem shows that the kinetic and potential energies jump across the first-order phase transitions in H and Li are opposite in sign because of non-local effects in the Li pseudopotential. Finally, the common tendency of compressed H and Li to adopt three-fold coordinated structures as found is explained by the fact that such structures are capable of yielding a profound pseudogap in the electronic densities of states at the Fermi level, thereby reducing the kinetic energy. These results have implications for the phase diagrams of these elements and also for the search for new structures with novel properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Identification of donor deactivation centers in heavily As-doped Si using time-of-flight medium-energy ion scattering spectroscopy

Electrically-inactive arsenic (As) complexes in silicon are investigated using time-of-flight medium-energy ion scattering spectroscopy. In heavily As-doped Si, the As atoms that are segregated in the Si interface region just below the SiO{sub 2} are found to be in interstitial forms (As{sub i}), while the As atoms in the bulk Si region are found to be in the substitutional form (As{sub Si}). Despite the substitutional form of As, most of the As are found to be electrically inactive in the bulk region, and we identify the As to be in the form of a 〈111〉-oriented As{sub Si}-Si-vacancy (As{sub Si}-V{sub Si}) complex. The As{sub i} atoms in the interface Si region are found to exist together with Si-interstitial atoms (Si{sub i}), suggesting that the As{sub i} atoms in the interface Si region accompany the Si{sub i} atoms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Effect of top gate bias on photocurrent and negative bias illumination stress instability in dual gate amorphous indium-gallium-zinc oxide thin-film transistor

We have studied the effect of top gate bias (V{sub TG}) on the generation of photocurrent and the decay of photocurrent for back channel etched inverted staggered dual gate structure amorphous indium-gallium-zinc-oxide (a-IGZO) thin-film-transistors. Upon 5 min of exposure of 365 nm wavelength and 0.7 mW/cm{sup 2} intensity light with negative bottom gate bias, the maximum photocurrent increases from 3.29 to 322 pA with increasing the V{sub TG} from −15 to +15 V. By changing V{sub TG} from negative to positive, the Fermi level (E{sub F}) shifts toward conduction band edge (E{sub C}), which substantially controls the conversion of neutral vacancy to charged one (V{sub O} → V{sub O}{sup +}/V{sub O}{sup 2+} + e{sup −}/2e{sup −}), peroxide (O{sub 2}{sup 2−}) formation or conversion of ionized interstitial (O{sub i}{sup 2−}) to neutral interstitial (O{sub i}), thus electron concentration at conduction band. With increasing the exposure time, more carriers are generated, and thus, maximum photocurrent increases until being saturated. After negative bias illumination stress, the transfer curve shows −2.7 V shift at V{sub TG} = −15 V, which gradually decreases to −0.42 V shift at V{sub TG} = +15 V. It clearly reveals that the position of electron quasi-Fermi level controls the formation of donor defects (V{sub O}{sup +}/V{sub O}{sup 2+}/O{sub 2}{sup 2−}/O{sub i}) and/or hole trapping in the a-IGZO /interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Extended magnetic exchange interactions in the high-temperature ferromagnet MnBi

The high-temperature ferromagnet MnBi continues to receive attention as a candidate to replace rare-earth-containing permanent magnets in applications above room temperature. This is due to a high Curie temperature, large magnetic moments, and a coercivity that increases with temperature. The synthesis of MnBi also allows for crystals that are free of interstitial Mn, enabling more direct access to the key interactions underlying the physical properties of binary Mn-based ferromagnets. In this work, we use inelastic neutron scattering to measure the spin waves of MnBi in order to characterize the magnetic exchange at low temperature. Consistent with the spin reorientation that occurs below 140 K, we do not observe a spin gap in this system above our experimental resolution. A Heisenberg model was fit to the spin wave data in order to characterize the long-range nature of the exchange. It was found that interactions up to sixth nearest neighbor are required to fully parametrize the spin waves. Surprisingly, the nearest-neighbor term is antiferromagnetic, and the realization of a ferromagnetic ground state relies on the more numerous ferromagnetic terms beyond nearest neighbor, suggesting that the ferromagnetic ground state arises as a consequence of the long-ranged interactions in the system.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Accelerating ring-polymer molecular dynamics with parallel-replica dynamics

Nuclear quantum effects are important for systems containing light elements, and the effects are more prominent in the low temperature regime where the dynamics also becomes sluggish. We show that parallel replica (ParRep) dynamics, an accelerated molecular dynamics approach for infrequent-event systems, can be effectively combined with ring-polymer molecular dynamics, a semiclassical trajectory approach that gives a good approximation to zero-point and tunneling effects in activated escape processes. The resulting RP-ParRep method is a powerful tool for reaching long time scales in complex infrequent-event systems where quantum dynamics are important. Two illustrative examples, symmetric Eckart barrier crossing and interstitial helium diffusion in Fe and Fe–Cr alloy, are presented to demonstrate the accuracy and long-time scale capability of this approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Diffusion and recrystallization of B implanted in crystalline and pre-amorphized Ge in the presence of F

Although the diffusion control and dopant activation of Ge p-type junctions are straightforward when using B{sup +} implantation, the use of the heavier BF{sub 2}{sup +} ions or even BF{sup +} is still favored in terms of shallow junction formation and throughput—because implants can be done at higher energies, which can give higher beam currents and beam stability—and thus the understanding of the effect of F co-doping becomes important. In this work, we have investigated diffusion and end-of-range (EOR) defect formation for B{sup +}, BF{sup +}, and BF{sub 2}{sup +} implants in crystalline and pre-amorphized Ge, employing rapid thermal annealing at 600 °C and 800 °C for 10 s. It is demonstrated that the diffusion of B is strongly influenced by the temperature, the presence of F, and the depth of amorphous/crystalline interface. The B and F diffusion profiles suggest the formation of B–F complexes and enhanced diffusion by interaction with point defects. In addition, the strong chemical effect of F is found only for B in Ge, while such an effect is vanishingly small for samples implanted with F alone, or co-implanted with P and F, as evidenced by the high residual F concentration in the B-doped samples after annealing. After 600 °C annealing for 10 s, interstitial-induced compressive strain was still observed in the EOR region for the sample implanted with BF{sup +}, as measured by X-ray diffraction. Further analysis by cross-sectional transmission electron microscopy showed that the {311} interstitial clusters are the majority type of EOR defects. The impact of these {311} defects on the electrical performance of Ge p{sup +}/n junctions formed by BF{sup +} implantation was evaluated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A molecular dynamics study of thermal transport in nanoparticle doped Argon like solid

Interfacial phenomena such as mass and type of the interstitial atom, nano scale material defect influence heat transfer and the effect become very significant with the reduction of the material size. Non Equilibrium Molecular Dynamics (NEMD) simulation was carried out in this study to investigate the effect of the interfacial phenomena on solid. Argon like solid was considered in this study and LJ potential was used for atomic interaction. Nanoparticles of different masses and different molecular defects were inserted inside the solid. From the molecular simulation, it was observed that a large interfacial mismatch due to change in mass in the homogenous solid causes distortion of the phonon frequency causing increase in thermal resistance. Position of the doped nanoparticles have more profound effect on the thermal conductivity of the solid whereas influence of the mass ratio is not very significant. Interstitial atom positioned perpendicular to the heat flow causes sharp reduction in thermal conductivity. Structural defect caused by the molecular defect (void) also observed to significantly affect the thermal conductivity of the solid.

77 NANOSCIENCE AND NANOTECHNOLOGY↗