Optical properties of cadmium sulfide nanoparticles on the surface of polytetrafluoroethylene nanogranules

The spectral characteristics in the visible range of synthesized nanocomposites based on cadmium sulfide and ultradispersed polytetrafluoroethylene are investigated experimentally. Local perturbations are found in the long-wavelength regions of the reflection and absorption spectra, which are related to the optical transitions between the critical points of the valence and conduction bands of the nanocomposite. The dispersion relations for the refractive index and the absorption coefficient are obtained for undoped and managanesedoped nanocomposites. The following important parameters of the nanocomposites are obtained from the spectral measurements: the fundamental optical absorption edge (the band gap), the refractive index (ω → 0), and the absorption coefficient. It is shown that doping with managanese affects changes in these parameters.     

The nature of electron transitions in anionic dioxaborines,derivatives of aminocoumarin

Combined quantum‐chemical and spectral studies of the features of electron transitions and absorption spectra of symmetrical and unsymmetrical polymethine dyes, derivatives of aminocoumarin, have been performed. It was established that the lowest two electron transitions are splitting transitions, involving solitonic level and two low positioned acceptor levels, in contrast to the cationic cyanine dyes, where two lowest transitions are connected with two splitting donor levels and solitonic level. The considerable interaction between two acceptor levels in symmetrical dyes provides an additional decrease of the first transition energy and hence leads to the relatively deep and intensive color, whereas the second transition with its negligible oscillator strength is practically unobserved. The higher electron transitions involve orbitals located mainly at the coumarin residue; the corresponding spectral bands appear in the short‐wavelength region. Introduction of dialkylamino group in coumarin heterocycle shifts bathochromically the long‐wavelength absorption band and considerably increases the intensity of S₀ → S₁ and S₀ → S₃ electron transitions. Copyright © 2008 John Wiley & Sons, Ltd.     

Near-Infrared Spectroscopy of Organic Substances

Abstract

The near-infrared spectral region is generally defined as the wavelength range from 700 nm to about 2500 nm, although there is considerable variation in wavelength ranges of the different instrument types. The absorption bands in this region are due to overtones and combinations of the fundamental mid-IR molecular vibration bands. The energy transitions are between the ground state and the second or third excited vibrational states. Because higher energy transitions are successively less likely to occur, each overtone is successively weaker in intensity. Since the energy required to reach a second o r third level excited.     

Optical absorption and electronic structure of intermetallic compound RuIn3

The optical properties of intermetallide RuIn₃ are investigated by ellipsometry in the spectral range of 0.22–10 μm. The experimental data point to the existence of an energy gap of about 0.5 eV in the electronic spectrum of the compound. The density of the electron states and interband optical conductivity are calculated in terms of the density functional theory. The experimental and theoretical spectra of the optical conductivity are compared. It is found that the formation of basic absorption bands is caused by interband transitions of electrons of the d-band of Ru and p-band of In.     

Identification of excited singlet states of chlorophenol isomers

The UV spectra of optical absorption of para-, meta-, and ortho-chlorophenol are recorded in the gas phase. The bands of UV spectra are assigned to the electronic transitions of molecules to definite excited singlet states on the basis of calculations by the TDDFT B3LYP/6-311++G(d, p) method. In each case the electron configuration making the predominant contribution to the particular singlet state is determined. The energies of singlet electronic transitions are shown to depend on the energy spacing between the molecular orbitals involved in these transitions.     

Competition of Short-Range and Long-Range Mechanisms of Spectral Line Broadening in Emission of Atomic and Molecular Gases

An analogy is shown for broadening the spectral line of atoms in the case of competition between the short-range Doppler broadening mechanism and the long-range impact mechanism in atomic gases, as well as for the absorption band of a molecular gas in the infrared (IR) region of the spectrum, where the longrange part of the spectrum is also determined by the impact mechanism of the broadening. The long-range part in the pedestal region of the absorption band is associated with the distribution of molecules over the rotational states, and, in the range of wings of the absorption band, it is due to a finite time of collisions between emitting and perturbed molecules. The flux of resonant radiation produced by an excited atomic gas is estimated using the concepts of the spectral absorption band and a large optical thickness of the gas. These concepts are used for a molecular gas where, in the framework of the regular model (the Elsasser model), expressions are given for the absorption coefficient related to a specific spectral absorption band, separately in the pedestal region and for wings of the absorption band. As a demonstration of the possibilities of these concepts, the IR flux is calculated on the surface of Venus from its atmosphere, which includes seven vibrational transitions of the carbon dioxide molecule and amounts to 26% of the total flux of IR radiation emitted by the Venus surface. An analysis of the Venus energy balance leads to the conclusion that the main part of IR radiation of the Venus atmosphere falling on its surface is formed by a microscopic dust in the Venus atmosphere. This channel of the Venus energy balance is realized if the mass of a microscopic dust in the Venus atmosphere is seven orders of magnitude less than the mass of atmospheric carbon dioxide.     

Optical absorption in films of V2O5 and vanadium-phosphorus glasses

The results of an investigation of the spectral dependence of the absorption coefficient of amorphous and polycrystalline films of V₂O₅ and films of vanadium-phosphorus glasses in the 0.3–5 eV energy range are presented in this paper. It is shown that the fundamental absorption edge is determined by direct forbidden transitions; the nature of the absorption bands detected below the fundamental absorption edge is discussed.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No.2, pp. 102–106, February, 1976.     

Preparation and electronic structure of phase pure K3C60

Phase pure K₃C₆₀ films have been grown using vacuum distillation. The structure of such films could be shown to be face centered cubic consistent with X-ray diffraction studies. The electronic structure of the films has been studied using electron energy-loss spectroscopy in transmission. From C1s core excitation measurements the unoccupied density of states has been determined. Performing the dielectric function has been derived in a wide energy range (0–45 eV). It is shown that the low energy part of the optical conductivity cannot be understood within a simple free electron model but that interband transitions between the three conduction bands have to be taken into account. The spectral weight of interband transitions between valence and conduction bands shows strong momentum dependence due to optical selection rules demonstrating the molecular-like nature of the electronic states.     

Theory of direct optical transitions in an optical indirect semiconductor with a superlattice structure

Starting from a model of an indirect optical semiconductor with two bands, the electron states are calculated in the presence of an additional periodic one-dimensional potential (superlattice) in the semiconductor material. These states are used to determine the transition probability connected with the absorption of a photon. This transition corresponds to an optical direct transition — no phonon takes part in this process. The optical direct and optical indirect transitions are compared. For optical frequencies near the band gap one expects only direct transitions, whereby the optical indirect transitions may be neglected.     

Effect of interdiffusion on nonlinear intraband light absorption in Gaussian-shaped double quantum rings

The effect of interdiffusion on electronic states and nonlinear light absorption in Gaussian-shaped double quantum rings is studied. The confining potential, electron energy spectrum, wave functions and absorption coefficient are obtained for different values of diffusion parameter. The effect of the variation of Gaussian parameters is considered as well. The selection rules for the intraband transitions in the cases of the light polarization parallel and perpendicular to the quantum rings' axis are obtained. It is shown that the interdiffusion can be used as an effective tool for the purposeful manipulation of the electric and optical properties of the considered structure.     

Defect absorption and optical transitions in hydrogenated amorphous silicon

Using an empirical model for the density of states functions associated with hydrogenated amorphous silicon, with defect states taken into account, we examine how the distributions of such states shape the optical response of this material. The contributions to this response attributable to the various types of optical transitions are also determined. Finally, we demonstrate that we are able to capture the spectral dependence of the optical absorption coefficient associated with a defect absorption influenced sample of hydrogenated amorphous silicon using our empirical formalism for the density of states functions associated with this material.     

石墨烯纳米片电子结构和量子输运特性第一原理研究

用基于密度泛函理论的原子紧束缚方法计算研究单层石墨烯纳米圆片和纳米带的电子结构,并结合第一原理和非平衡函数法计算量子输运特性.通过电子能态和轨道密度分布研究纳米碳原子层的电子成键状态,结合电子透射谱、电导和电子势分布分析电子散射与输运机制.石墨烯纳米带和纳米圆片分别呈现金属和半导体的能带特征,片层边缘上电极化分别沿垂直和切向方向,电子电导出现较大的差异,来源于石墨烯纳米圆片边缘的突出碳原子环对电子的强散射.石墨烯纳米带的电子透射谱表现为近似台阶式变化并在费米能级处存在弹道电导峰,而石墨烯纳米圆片的电子能带和透射谱在费米能级处开口并且因量子限制作用呈现更加离散的多条高态密度窄能带和尖锐谱峰.     

Quantum theory of free carrier absorption in polar semiconductors

A quantum mechanica treatment of the free carrier absorption by electrons in polar semiconductors has been constructed in terms of the Kane model. It takes into account overlap wavefunction factors, intermediate states in other bands, the finite optical phonon energy, and the effects of arbitrary spin orbit splitting on the electron energy and wavefunction. The scattering mechanisms considered include polar optical mode scattering, ionic scattering, piezoelectric and deformation coupled acoustic mode scattering, and electron-electron scattering.The theory, in the appropriate limits, applies to a wide range of photon energies, electron concentrations, and lattice temperatures. It relates the dominant scattering mechanism involved in the various limits to the characteristic behavior of the absorption coefficient as a function of the photon energy. In particular, the dominant scattering mechanism for small carrier concentrations is found to be polar optical mode scattering, which exhibits a λ³ dependence of the absorption coefficient times the index of refraction, (except at the lowest frequencies, where the expected λ² dependence is obtained).Ionic, or impurity, scattering becomes important as the carrier concentration is increased, and the characteristic wavelength dependence of the electron cross section times the index of refraction varies from λ⁴ to λ³, and the absorption coefficient times the index of refraction from λ⁴ to λ², depending on the ratio of the photon energy to the initial electron energies.Comparisons are made with the available data over a wide range of photon energies, temperatures, and electron concentrations, for the III–V compounds InSb, InAs, InP, and GaAs.     

Photoabsorption oscillations in semiconductors with sharply anisotropic effective mass of electrons in quantizing magnetic fields

A theory of photoabsorption on magnetic-impurity states of carriers with sharply anisotropic effective mass is developed. Both in crossed and parallel electric and magnetic fields the photoabsorption coefficient is investigated for intraband (in terms of Landau bands) and interband transitions of an electron. It is shown that the resonant component of the photoabsorption coefficient at electron detachment and the resonant component of cyclotron resonance harmonics have periodically dependence by the magnetic field as √H. Influence of parity of the magnetic-impurity states on frequency dependence of the resonant component of photoabsorption coefficient is studied.     

Optical absorption in a semiconductor cylindrical nanolayer

In the effective-mass approximation the single-electron states in a semiconductor cylindrical nanolayer in the regime of strong quantization are considered. The explicit form of the energy spectrum and envelope wave functions of single-electron states is obtained in the case of large and moderate radii of the system. The corresponding absorption bands of dipole and quadrupole optical transitions in the layer are calculated.     

Interaction of Wannier–Stark levels in a wide well superlattice

We have investigated the energy spectrum of a superlattice with wide quantum wells under the bias of an electric field perpendicular to the superlattice layers. By using photocurrent spectroscopy, transitions of Wannier–Stark levels for the various electron and hole states are observed, and at low fields, further structures corresponding to miniband edge transitions are found. Various anticrossings could be observed at higher and lower electric fields. The anticrossings at high electric fields are due to energy alignment of different electronic sublevels in adjacent wells. The anticrossing structures at low fields could be interpreted as resonances between intrawell and interwell excitonic Wannier–Stark states with equal sublevel states, where the anticrossing is caused by differences in exciton binding energy. Fitting of transitions and anticrossings was done by using a semi-empirical model and we have extracted relevant fitting parameters like the quantum-confined Stark coefficient, binding energies for the excitonic Wannier–Stark levels and the resonant coupling strength for states involved in the various anticrossing transitions. Finally, insight into the excitonic influences on the coupling of the WS states could be obtained by comparing the fitted parameters for the various transitions.     

Directional photoemission from tungsten

Photoemission energy distribution spectra have been scanned for photoelectrons emitted normal to two different crystal faces of tungsten, namely (100) and (110). The energy distributions and the derivative spectra show large differences between emission from the two faces. Whereas strong surface state emission is observed from the (100) face, no surface states are associated with the (110) face. The spectra show features characteristic of direct and also nondirect transitions, but these features appear very different for the two faces. Using existing band structure calculations, the spectral structure is assigned to electronic transitions between bands along the Δ axis for the (100) face and the Σ axis for the (110) face. The experiments show that directional photoemission spectra taken normal to a crystal surface make it possible to investigate electronic energy bands along symmetry directions in the Brillouin zone.     

Lattice electrons on a cylinder surface in the presence of rational magnetic flux and disorder

We consider a disordered two-dimensional system of independent lattice electrons in a perpendicular magnetic field with rigid confinement in one direction and generalized periodic boundary conditions (GPBC) in the other direction. The objects investigated numerically are the orbits in the plane spanned by the energy eigenvalues and the corresponding center of mass coordinate in the confined direction, parameterized by the phase characterizing the GPBC. The Kubo Hall conductivity is expressed in terms of the winding numbers of these orbits. For vanishing disorder the spectrum of the system consists of Harper bands with energy levels corresponding to the edge states within the band gaps. Disorder leads to broadening of the bands. For sufficiently large systems localized states occur in the band tails. We find that within the mobility gaps of bulk states the Diophantine equation determines the value of the Hall conductivity as known for systems with torus geometry (PBCs in both directions). Within the spectral bands of extended states the Hall conductivity fluctuates strongly. For sufficiently large systems the generic behavior of localization-delocalization transitions characteristic for the quantum Hall effect are recovered.     

Analysis of Charge-Transfer Complex Absorption Spectra and the Applicability of the Mulliken two-State Model

Complete absorption spectra, free from interference due to an unbound acceptor and donor, of several charge-transfer complexes have been examined. These spectra serve as a significant test to the applicability of the Mulliken two-state model for this series of complexes. the appearance of multiple new absorption bands and the trend in the observed oscillator strength of the CT transitions and the localized excitation within the complex spectrum require significant expansions of Mulliken's simple two-state model. Multiple new CT absorption bands are frequently encountered and their appearance has been explained in terms of multiple ion-pair states participating in CT interactions. the relative positions of these bands are predicted based on the gas-phase ionization potentials of the donors and the electron affinity of the acceptor in excellent agreement with the observed spectra achieved. the integrated absorption intensities of the localized bands within each CT complex spectrum have been measured and used as an indicator of the extent on intensity borrowing by the CT transition. These measurements show that for the better donors used in this study, i.e. hexamethylbenzene and pentamethylbenzene, intensity borrowing is not significant. However, for the poorer donors used, an increasing contribution of the LE within the CT absorption bands is observed. a multi-state model, which includes the localized excited state of the acceptors well as additional ion-pair states, is the minimum required to describe these complexes.     

Study of the order–disorder transition and martensitic transformation in a Cu–Al–Be alloy by EELS

Changes in 3d states occupancy associated with order–disorder transition and martensitic transformation in a Cu–Al–Be alloy was investigated by electron energy loss spectroscopy (EELS) in both high energy and low energy loss regions. From the high energy loss region, the Cu L_2,3 white-line intensities, which reflect the unoccupied density of states in 3d bands, was measured for three states of the alloy: disordered austenite, ordered austenite and martensite. It was found that the white-line intensity remains the same during order–disorder transition but appears slightly smaller in martensite, indicating that some electrons left Cu 3d bands or some hybridization took place during phase transformation. From the low energy loss region, the optical joint density of states (OJDS) was obtained by Kramers–Kronig analysis. As maxima observed in the OJDS spectra are assigned to interband transitions, these spectra can be used to probe changes in the electronic band structure. The analysis shows that during the martensitic transformation, the peaks positions and relative intensities in the OJDS spectra undergoes noticeable changes, which are associated with interband transitions.