PHYSICAL BEHAVIOR OF RUTHENIUM IN SILICON

We report the physical behavior of Ru atom in silicon in this paper. Two energy levels E(0.58) and H(0.34) were observed. The pure substitutional Ru in silicon was responsible for the H(0.34), and the E(0.58) was introduced by a complex of a Ru atom and a vacancy (or vacancies). By use of scattered wave-X-alpha (SW-X-alpha) cluster method the theoretical calculation of electronic states for substitutional Ru atom in silicon has been performed. The results obtained were compared with those of experimental measurements.

Quantum confinement effect in thin quantum wires

The electronic states and optical transition properties of three semiconductor wires Si? GaAs, and ZnSe are studied by the empirical pseudopotential homojunction model. The energy levels, wave functions, optical transition matrix elements, and lifetimes are obtained for wires of square cross section with width from 2 to 5 (root 2a/2), where a is the lattice constant. It is found that these three kinds of wires have different quantum confinement properties. For Si wires, the energy gap is pseudodirect, and the wave function of the electronic ground state consists mainly of four bulk Delta states. The optical transition matrix elements are much smaller than that of a direct transition, and increase with decreasing wire width. Where the width of wire is 7.7 Angstrom, the Si wire changes from an indirect energy gap to a direct energy gap due to mixing of the bulk Gamma(15) state. For GaAs wires. the energy gap is also pseudodirect in the width range considered, but the optical transition matrix elements are larger than those of Si wires by two orders of magnitude for the same width. However, there is no transfer to a direct energy gap as the wire width decreases. For ZnSe wires, the energy gap is always direct, and the optical transition matrix elements are comparable to those of the direct energy gap bulk semiconductors. They decrease with decreasing wire width due to mixing of the bulk Gamma(1) state with other states. All quantum confinement properties are discussed and explained by our theoretical model and the semiconductor energy band structures derived. The calculated lifetimes of the Si wire, and the positions of photoluminescence peaks, are in good agreement with experimental results.

The role of hydrogen in semi-insulating INP

Complexes of vacancy at indium site with one to four hydrogen atoms and isolated hydrogen or hydrogen dimer and other infrared absorption lines, tentatively be assigned to hydrogen related defects were investigated by FTIR. Hydrogen cam passivate imperfections, thereby eliminating detrimental electronic states from the energy bandgap. Incorporated hydrogen can introduce extended defects and generate electrically-active defects. Hydrogen also can acts as an actuator for creating of antistructure defects. Isolated hydrogen related defects(e.. H-2*) may play an important role in the conversion of the annealed wafers from semiconducting to the semi-insulating behavior. H-2* may be a deep donor, whose energy level is very near the iron deep acceptor level in the energy gap.

Photovoltage and luminescence study of stacked InAs/GaAs self-organized quantum dots

The ground and excited state excitonic transitions of stacked InAs self-organized quantum dots (QDs) in a laser diode structure are studied. The interband absorption transitions of QDs are investigated by non-destructive PV spectra, indicating that the strongest absorption is related to the excited states with a high density and coincides with the photon energy of lasing emission. The temperature and excitation (electric injection) intensity dependences of photoluminescence and electroluminescence indicate the influence of state filling effect on the luminescence of threefold stacked QDs. The results indicate that different coupling channels exist between electronic states in both vertical and lateral directions.

Nonadiabatic photodissociation dynamics

The photodissociation dynamics of the triatomic (or pseudo-triatomic) system in the nonadiabatic multiple electronic states is investigated by employing a time-dependent quantum wavepacket method, while the time propagation of the wave packet is carried out using the split-operator scheme. As a numerical example, the photodissociation dynamics of CH,l in three electronic states (1)Q(1)(A'), (1)Q(1)(A"), and (3)Q(0+) is studied and CH3I is treated as a pseudotriatomic model. The absorption spectra and product vibrational state distributions are calculated and compared with previous theoretical work. (C) 2004 Wiley Periodicals, Inc.

Injection, Transport, Absorption and Phosphorescence Properties of a Series of Blue-Emitting Ir(III) Emitters in OLEDs: a DFT and Time-Dependent DFT Study

Quantum-chemistry methods were explored to investigate the electronic structures, injection and transport properties, absorption and phosphorescence mechanism of a series of blue-emitting Ir(III) complexes {[(F-2-ppy)(2)Ir(pta -X/pyN4)], where F-2-ppy = (2,4-difluoro)phenylpyridine; pta = pyridine-1,2,4-triazole; X = phenyl(1); p-tolyl (2); 2,6-difluororophenyl (3); -CF3 (4), and pyN4 = pyridine-1,2,4-tetrazolate (5)}, which are used as emitters in organic light-emitting diodes (OLEDs). The mobility of hole and electron were studied computationally based on the Marcus theory. Calculations of Ionization potentials (IPs) and electron affinities (EAs) were used to evaluate the injection abilities of holes and electrons into these complexes.

Density functional studies of diatomic LaO to LuO

Bond distances, vibrational frequencies, electron affinities, ionization potentials, dissociation energies and dipole moments of the title molecules in neutral, positively and negatively charged ions were studied by use of density functional method. Ground electronic state was assigned for each molecule. The bonding patterns were analyzed and compared with both the available data and across the series. It was found that besides ionic component, covalent bonds are formed between the metal s, d and f orbitals and oxygen p orbitals. Contrary to the well known lanthanide contraction, the bond distance is not regular from LaO to LuO for both neutral and charged molecules. An obvious population at 5d orbital was observed through the lanthanide series. 4f electrons also participate the chemical bonding for CeO to NdO and TbO to TmO. For EuO, GdO, YbO and LuO, 4f electrons tend to be localized. The spin multiplicity is regular for neutral and charged molecules. The spin multiplicity of the charged molecules can be obtained by -1 (or +1 for TbO+, DyO+, YbO- and YbO+) compared with the corresponding neutral molecules.

Theoretical investigation of 5D-metal monocarbide

Bond distances, vibrational frequencies, electron affinities, ionization potentials and dissociation energies of the title molecules in neutral, positively and negatively charged ions were studied by use of density functional method. The calculated results were compared with previous theoretical and experimental studies. Ground states for each molecule were assigned. It was found that for some molecules, low-lying state, in which the energy is much close to the ground state, was obtained. In this case, further studies both experimentally and theoretically are necessary in order to find the true global minimum.

Charge carrier transporting, photoluminescent, and electroluminescent properties of zinc(II)-2-(2-hydroxyphenyl)benzothiazolate complex

Zinc(II)-2-(2-hydroxyphenyl)benzothiazolate complex is an excellent white-light-emitting material. Despite some studies devoted to this complex, no information on the real origin of the unusually broad electroluminescent (EL) emission is available. Therefore, we investigate photoluminescent and EL properties of the zinc complex. Orange phosphorescent emission at 580 nm was observed for the complex in thin film at 77 K, whereas only fluorescent emission was obtained at room temperature. Molecular orbitals, excitation energy, and emission energy of the complex were investigated using quantum chemical calculations. We fabricated the device with a structure of ITO/F16CuPc(5.5 nm)/Zn-complex/Al, where F16CuPc is hexadecafluoro copper phthalocyanine. The EL spectra varied strongly with the thickness of the emissive layer. We observed a significant change in the emission spectra with the viewing angles. Optical interference effects and light emission originating both from fluorescence and from phosphorescence can explain all of the observed phenomena, resulting in the broad light emission for the devices based on the Zn complex. We calculated the charge transfer integral and the reorganization energy to explain why the Zn complex is a better electron transporter than a hole transporter.

A nonmonotonic dependence of standard rate constant on reorganization energy for heterogeneous electron transfer processes on electrode surface

In the present work a nonmonotonic dependence of standard rate constant (k(0)) on reorganization energy (lambda) was discovered qualitatively from electron transfer (Marcus-Hush-Levich) theory for heterogeneous electron transfer processes on electrode surface. It was found that the nonmonotonic dependence of k(0) on lambda is another result, besides the disappearance of the famous Marcus inverted region, coming from the continuum of electronic states in electrode: with the increase of lambda, the states for both Process I and Process II ET processes all vary from nonadiabatic to adiabatic state continuously, and the lambda dependence of k(0) for Process I is monotonic thoroughly, while for Process II on electrode surface the lambda dependence of k(0) could show a nonmonotonicity.

Circular dichroism spectro electrochemical and voltammetric studies of vitamin B-2

Electroreduction of vitamin B-2 (VB2) was studied by in situ circular dichroism (CD) spectroelectrochemistry (SEC) with a long optical path length thin layer cell (LOPLTLC). The results showed that the electroreduction of VB2 in phosphate buffer solution (PBS) (PH 6.8) was a two-electron electrochemical process with weak adsorption of the reactant at the glassy carbon (GC) electrode surface. The CD spectra change of VB2 in the reduction process was explained with the theory of electronic states. We also treated the CD spectra with a singular value decomposition least square (SVDLS) method, and have found not only the number of components and their spectra, but also the fraction distribution of each component in the electroreduction process of VB2.

MAGNETIC-RESONANCE EXPERIMENTS ON UNDOPED AND DOPED POLY(PARA-PHENYLENE)

We investigated the electron paramagnetic resonance (EPR) spectra of undoped, FeCl3- and iodine-doped poly(para-phenylene) (PPP) prepared by the method of Kovacic. EPR measurements are used to characterize electronic states relevant for carrier transport in doped PPP. We found a novel dependence of room temperature linewidth (DELTAH(pp)) and spin density (N(spin)) on the dopant concentrations for iodine-doped PPP, namely, DELTAH(pp) first decreased and increased, and then decreased and increased again with increasing iodine concentration in the iodine-doped PPP. The corresponding value of N(spin) first increased and decreased, and then increased and decreased again with increasing iodine concentration in PPP. However, the changes in DELTAH(pp) and N(spin) with FeCl3 concentration in FeCl3-doped PPP differ from those of iodine-doped PPP. We explain the different EPR properties in FeCl3-doped and iodine-doped PPP.

Photodissociation of 1-bromo-2-chloroethane at 266 nm

The photodissociation of CH2BrCH2Cl at 266 nm has been investigated on the universal crossed molecular beam machine. The primary dissociation step leads exclusively to the formation of CH2CH2Cl radicals and Br atoms in the electronic ground state as well as in the spin-orbit excited state, with a branching ratio 2 +/- 1:8 +/- 1. Photofragment total c.m. translational energy distribution P(E-t) has been obtained and about 64% of the available energy is partitioned into translational energy for Br channel and about 28.5% of the available energy is partitioned into translational energy for Br* channel. The anisotropy parameters are determined to be beta(Br*) = 0.8 +/- 0.2 and beta(Br) = -0.6 +/- 0.2, respectively. Some CH2CH2Cl radicals with large internal excitation (corresponding to formation of ground state Br channel) may undergo secondary dissociation to form CH2CH2 +/- Cl. The experimental results are discussed in terms of a model that involves the initial excitation of two repulsive electronic states: one from an parallel transition to the (3)Q(0) state, and the other from a perpendicular transition to the (3)Q(1), (1)Q states. (C) 1999 Elsevier Science B.V. All rights reserved.

Electronic structure and exciton states in the freestanding ZnO nanorods

The electronic structure and exciton states of cylindrical ZnO nanorods with radius from 2 to 6 nm are investigated based on the framework of the effective-mass theory. Using the adiabatic approximation, the exciton binding energies taking account of the dielectric mismatch are solved exactly when the total angular momentum of the exciton states L = 0 and L = +/- 1. We find that the exciton binding energies can be enhanced greatly by the dielectric mismatch and the calculated results are almost consistent with the experimental data. Meanwhile, we obtain the optical transition rule when the small spin-obit splitting Delta(so) of ZnO is neglected. Furthermore, the radiative lifetime and linear optical susceptibilities chi(w) of the exciton states are calculated theoretically. The theoretical results are consistent with the experimental data very well. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3125456]

Substitution effect of nitrogen atoms with carbon atoms in porphyrin on the electronic structure and excited states properties

Density functional theory (DFT) electronic structure calculations were carried out to predict the structures and the absorption and emission spectra for porphyrin and a series of carbaporphyrins-carbaporphyrin, adj-dicarbaporphyrin, opp-dicarbaporphyrin, tricarbaporphyrin and tetracarbaporphyrin. The ground- and excited-state geometries were optimized at the B3LYP/6-31g(d) and CIS/6-31g(d) level, respectively. The optimized ground-state geometry and absorption spectra of porphyrin, calculated by DFT and time-dependent DFT (TDDFT), are comparable with the available experimental values. Based on the optimized excited-state geometries obtained by CIS/6-31g(d) method, the emission properties are calculated using TDDFT method at the B3LYP/6-31g(d) level. The effects of the substitution of nitrogen atoms with carbon atoms at the center positions of porphyrin are discussed. The results indicate that the two-pyrrole nitrogens are important to the chemical and physical properties for porphyrin.