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At least 109 records · Page 6

Effects of nitrogen on the interface density of states distribution in 4H-SiC metal oxide semiconductor field effect transistors: Super-hyperfine interactions and near interface silicon vacancy energy levels

The performance of silicon carbide (SiC)-based metal-oxide-semiconductor field-effect transistors (MOSFETs) is greatly enhanced by a post-oxidation anneal in NO. These anneals greatly improve effective channel mobilities and substantially decrease interface trap densities. In this work, we investigate the effect of NO anneals on the interface density of states through density functional theory (DFT) calculations and electrically detected magnetic resonance (EDMR) measurements. EDMR measurements on 4H-silicon carbide (4H-SiC) MOSFETs indicate that NO annealing substantially reduces the density of near interface SiC silicon vacancy centers: it results in a 30-fold reduction in the EDMR amplitude. The anneal also alters post-NO anneal resonance line shapes significantly. EDMR measurements exclusively sensitive to interface traps with near midgap energy levels have line shapes relatively unaffected by NO anneals, whereas the measurements sensitive to defects with energy levels more broadly distributed in the 4H-SiC bandgap are significantly altered by the anneals. Using DFT, we show that the observed change in EDMR linewidth and the correlation with energy levels can be explained by nitrogen atoms introduced by the NO annealing substituting into nearby carbon sites of silicon vacancy defects.

42 ENGINEERING↗

COMPREHENSIVE OBSERVATIONS OF THE ULTRAVIOLET SPECTRUM AND IMPROVED ENERGY LEVELS FOR SINGLY IONIZED CHROMIUM (Cr II)

We report new observations of the spectrum of singly ionized chromium (Cr II) in the region 1142-3954 A. The spectra were recorded with the National Institute of Standards and Technology 10.7 m normal-incidence vacuum spectrograph and FT700 vacuum ultraviolet Fourier transform spectrometer. More than 3600 lines are classified as transitions among 283 even and 368 odd levels. The new spectral data are used to re-optimize the energy levels, reducing their uncertainties by a typical factor of 20.

74 ATOMIC AND MOLECULAR PHYSICS↗

Energy levels and transition rates for Al-like Cu XVII

Energy levels and transition rates for electric-dipole, electric-quadrupole, magnetic-dipole, and magnetic-quadrupole transitions among the levels arising from the n≤5 configurations in Al-like Cu XVII are calculated respectively by two state-of-the-art methods, namely, the Multi-Configuration Dirac–Hartree–Fock approach and the second-order many-body perturbation theory. Our results are compared with available experimental and other theoretical values. In addition, effective collision strengths of direct excitation between these levels are provided using the distorted wave approximation. Several line pairs are pointed out that might be useful for density diagnostics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Energy level alignment in polymer organic solar cells at donor-acceptor planar junction formed by electrospray vacuum deposition

Using ultraviolet photoelectron spectroscopy (UPS), we have measured the energy level offset at the planar interface between poly(3-hexylthiophene) (P3HT) and C{sub 61}-butyric acid methylester (PCBM). Gradual deposition of PCBM onto spin-coated P3HT in high vacuum was made possible by using electrospray vacuum deposition (EVD). The UPS measurement of EVD-prepared planar interface resulted in the energy level offset of 0.91 eV between P3HT HOMO and PCBM LUMO, which is considered as the upper limit of V{sub oc} of the organic photovoltaic cells.

36 MATERIALS SCIENCE↗

Fine Structure of Optical Energy Levels Scheme for Ni{sup 2+} Doped in Inverted Perovskite BaLiF{sub 3}

The aim of this paper is to calculate the fine structure of the optical energy levels scheme of BaLiF{sub 3}:Ni{sup 2+} taken into account besides the spin-orbit interaction, also the spin-spin, orbit-orbit and spin-other-orbit interactions. The numerical theoretical crystal field parameters were computed using the model exchange charge calculations of crystal field, taking into account the effects of the covalent bond formation between the Ni{sup 2+} and F{sup -} ions. The Hamiltonian of the BaLiF{sub 3}:Ni{sup 2+} system has been diagonalized in a complete basis set spanned by all wave functions of the 3d{sup 8} electron configuration. The comparison of the calculated energy levels with experimental data gives a satisfactory agreement, which confirms the model and used method.

36 MATERIALS SCIENCE↗

Critically Evaluated Energy Levels and Spectral Lines of Singly Ionized Indium (In II)

A comprehensive list of the best measured wavelengths in the In II spectrum has been compiled. Uncertainties of the wavelength measurements have been analyzed, and existing inconsistencies have been resolved. An optimized set of fine-structure energy levels that fits all observed wavelengths has been derived. Uncertainties of the energy level values have been reduced by an order of magnitude. An improved value of the ionization limit of In II has been determined by fitting quantum-defect and polarization formulas for several series of levels. Intensities of lines observed by different authors have been analyzed and converted to a uniform scale. A set of recommended values of radiative transition rates has been critically compiled, and uncertainties of these rates have been estimated. The hyperfine structure interval in the 5s 2 S ground state of In III has been determined from the measurements of the 5sng and 5snh series in In II.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Single electron transistor: Energy-level broadening effect and thermionic contribution

In this paper, a theoretical study of single electron transistor (SET) based on silicon quantum dot (Si–QD) has been studied. We have used a novel approach based on the orthodox theory. We studied the energy–level broadening effect on the performance of the SET, where the tunnel resistance depends on the discrete energy. We have investigated the I–V curves, taking into account the effects of the energy-level broadening, temperature and bias voltage. The presence of Coulomb blockade phenomena and its role to obtain the negative differential resistance (NDR) have been also outlined.

36 MATERIALS SCIENCE↗

Vibrational energy levels of the simplest Criegee intermediate (CH{sub 2}OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations

Accurate vibrational energy levels of the simplest Criegee intermediate (CH{sub 2}OO) were determined on a recently developed ab initio based nine-dimensional potential energy surface using three quantum mechanical methods. The first is the iterative Lanczos method using a conventional basis expansion with an exact Hamiltonian. The second and more efficient method is the multi-configurational time-dependent Hartree (MCTDH) method in which the potential energy surface is refit to conform to the sums-of-products requirement of MCTDH. Finally, the energy levels were computed with a vibrational self-consistent field/virtual configuration interaction method in MULTIMODE. The low-lying levels obtained from the three methods are found to be within a few wave numbers of each other, although some larger discrepancies exist at higher levels. The calculated vibrational levels are very well represented by an anharmonic effective Hamiltonian.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

WAVELENGTHS, ENERGY LEVELS, LIFETIMES, AND WEIGHTED OSCILLATOR STRENGTHS FOR THE S VIII SPECTRUM

The weighted oscillator strengths (gf) and lifetimes for S VIII presented in this work were obtained by a multiconfigurational Hartree-Fock relativistic approach. In this calculation, the electrostatic energy parameters were optimized by a least-squares procedure in order to improve the adjustment to experimental energy levels. The values for gf and lifetimes were then calculated on the basis of these adjusted parameters. New classifications are proposed for energy levels belonging to the 4s and 4d configurations and lines related to them.

74 ATOMIC AND MOLECULAR PHYSICS↗

Crystal-field analysis and Zeeman splittings of energy levels of Nd{sup 3+} (4f{sup 3}) in GaN

The crystal-field splitting and Zeeman splitting of energy levels of Nd{sup 3+} (4f{sup 3}) doped into semi-conducting GaN (3.2 eV) grown in the hexagonal (huntite) phase by plasma-assisted molecular beam epitaxy have been modeled using a parameterized Hamiltonian defined to operate within the complete 4f{sup 3} electronic configuration of Nd{sup 3+} substituted for Ga{sup 3+} in the lattice. Zeeman splittings were obtained by applying magnetic fields up to 6.6 T with the fields parallel and perpendicular to the crystallographic c-axis. The experimental energy (Stark) levels were obtained from a recent spectroscopic study on the same samples, where the combined excitation emission spectroscopy (CEES) identified the majority of Nd{sup 3+} ions as replacing Ga{sup 3+} in sites of C{sub 3v} symmetry. The manifolds of Nd{sup 3+} (4f{sup 3}){sup 2S+1}L{sub J} modeled for the crystal-field splitting include the ground state, {sup 4}I{sub 9/2}, and excited states {sup 4}I{sub 11/2}, {sup 4}I{sub 13/2}, {sup 4}F{sub 3/2}, {sup 4}F{sub 5/2}, {sup 2}H{sub 9/2}, {sup 4}F{sub 7/2}, {sup 4}S{sub 3/2}, {sup 4}G{sub 5/2}, and {sup 4}G{sub 7/2}. The energies of 41 experimental Stark levels from these manifolds were modeled through the use of a Monte Carlo method in which independent crystal-field parameters (CFP) were given random starting values and optimized using standard least-squares fitting between calculated and experimental Stark levels. Irreducible representations (irreps) and crystal field quantum numbers ({mu}) were assigned to the energy level states of the {sup 4}I{sub 9/2} and {sup 4}F{sub 3/2} multiplet manifolds based on an analysis of the Zeeman data. This allows determination of which of the competing local minima should be considered to be the physically significant minimum. Using standard least-squares fitting between calculated and experimental Stark levels for Nd{sup 3+} in C{sub 3v} symmetry, we obtain a final standard deviation of 7.01 cm{sup -1} (rms = 5.48 cm{sup -1}).

36 MATERIALS SCIENCE↗

Energy levels, lifetimes, and transition probabilities for Mn XII and Ge XIX

Energy levels, transition probabilities, oscillator strengths, line strengths, and lifetimes have been calculated for silicon-like manganese and germanium, Mn XII and Ge XIX. The configurations 3s{sup 2}3p{sup 2}, 3s3p{sup 3}, 3s{sup 2}3p3d, 3s3p{sup 2}3d, and 3p{sup 4} were used in the calculations and 88 fine-structure levels were obtained. The fully relativistic GRASP code has been adopted, and results are reported for all electric dipole, electric quadrupole, magnetic dipole, and magnetic quadrupole transitions among levels of Mn XII and Ge XIX. Comparisons have been made with available theoretical and experimental results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

An efficient method for energy levels calculation using full symmetry and exact kinetic energy operator: Tetrahedral molecules

A simultaneous use of the full molecular symmetry and of an exact kinetic energy operator (KEO) is of key importance for accurate predictions of vibrational levels at a high energy range from a potential energy surface (PES). An efficient method that permits a fast convergence of variational calculations would allow iterative optimization of the PES parameters using experimental data. In this work, we propose such a method applied to tetrahedral AB{sub 4} molecules for which a use of high symmetry is crucial for vibrational calculations. A symmetry-adapted contracted angular basis set for six redundant angles is introduced. Simple formulas using this basis set for explicit calculation of the angular matrix elements of KEO and PES are reported. The symmetric form (six redundant angles) of vibrational KEO without the sin(q){sup −2} type singularity is derived. The efficient recursive algorithm based on the tensorial formalism is used for the calculation of vibrational matrix elements. A good basis set convergence for the calculations of vibrational levels of the CH{sub 4} molecule is demonstrated.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

β decay of V 61 , 63 and low-energy level schemes of Cr 61 , 63

Near N = 40, rapid development of collectivity has been inferred based on the low-energy level schemes of the even-even Fe and Cr isotopes and attributed to deformation arising primarily from the influence of the ν g 9/2 intruder orbital. The level schemes of the odd-A Co and Fe isotopes, as well as the odd-odd Co and Mn isotopes, are also influenced by the g 9/2 orbital and suggest prolate deformation. However, scarce information is available regarding the neutron-rich odd-A Cr isotopes. Furthermore the distinct difference between the low-energy level scheme of 61 Cr and the lighter neutron-rich odd-A Cr isotopes is inferred to be due to the influence of the g 9/2 intruder orbital and suggests the possibility of low-energy positive-parity states in 61 Cr, leading to the conclusion that a significant change in deformation and orbital occupancies has taken place when N exceeds 36.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Energy level of the Si-related DX-center in (Al{sub y}Ga{sub 1−y}){sub 1−x}In{sub x}As

For the quaternary material (Al{sub y}Ga{sub 1−y}){sub 1−x}In{sub x}As, the energy level of the silicon-related deep electron trap known as the DX-center is calculated. In addition, the composition range y(x) is derived, for which the silicon-related DX-center level is below the conduction band minimum and thus electronically active. Eventually, the result of the calculation is compared with available measurement data, revealing good agreement regarding the composition when the DX-center energy level crosses the conduction band minimum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Energy levels and zero field splitting parameter for Fe{sup 2+} doped in ZnS

The aim of present paper is to report the results on the modeling of the crystal field parameters of Fe{sup 2+} doped in host matrix ZnS, simulate the energy levels scheme and calculate the zero field splitting parameter D of such system. The crystal field parameters were modeled in the frame of the superposition model of crystal field and the simulation of the energy levels scheme and calculation of the zero field splitting parameters done by diagonalization the Hamiltonian of Fe{sup 2+}:ZnS system. The obtained results were disscused and compared with experimental data. Satisfactory agreement have been obtained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

THE SPECTRUM OF THORIUM FROM 250 nm TO 5500 nm: RITZ WAVELENGTHS AND OPTIMIZED ENERGY LEVELS

We have made precise observations of a thorium-argon hollow cathode lamp emission spectrum in the region between 350 nm and 1175 nm using a high-resolution Fourier transform spectrometer. Our measurements are combined with results from seven previously published thorium line lists to re-optimize the energy levels of neutral, singly, and doubly ionized thorium (Th I, Th II, and Th III). Using the optimized level values, we calculate accurate Ritz wavelengths for 19, 874 thorium lines between 250 nm and 5500 nm (40, 000 cm{sup –1} to 1800 cm{sup –1}). We have also found 102 new thorium energy levels. A systematic analysis of previous measurements in light of our new results allows us to identify and propose corrections for systematic errors in Palmer and Engleman and typographical errors and incorrect classifications in Kerber et al. We also found a large scatter with respect to the thorium line list of Lovis and Pepe. We anticipate that our Ritz wavelengths will lead to improved measurement accuracy for current and future spectrographs that make use of thorium-argon or thorium-neon lamps as calibration standards.

74 ATOMIC AND MOLECULAR PHYSICS↗

Orientation-dependent energy level alignment and film growth of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on HOPG

Combining ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, atomic force microscopy, and X-ray diffraction measurements, we performed a systematic investigation on the correlation of energy level alignment, film growth, and molecular orientation of 2,7-diocty[1]benzothieno[3,2-b]benzothiophene (C8-BTBT) on highly oriented pyrolytic graphite. The molecules lie down in the first layer and then stand up from the second layer. The ionization potential shows a sharp decrease from the lying down region to the standing up region. When C8-BTBT molecules start standing up, unconventional energy level band-bending-like shifts are observed as the film thickness increases. These shifts are ascribed to gradual decreasing of the molecular tilt angle about the substrate normal with the increasing film thickness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗