977 resultados para Quantum Chemistry Calculation


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The photoluminescence of InxGa1-xAs/GaAs strained quantum wells with widths of 30 angstrom to 160 angstrom have been studied at 77 K under hydrostatic pressure up to 60 kbar. It is found that the pressure coefficients of exciton peaks from 1st conduction subband to heavy hole subband increase from 9.74 meV/kbar for a 160 angstrom well to 10.12 meV/kbar for a 30 angstrom well. The calculation based on the Kronig-Penney model indicated that the extension of the electronic wave function to the barrier layer in the narrow wells is one of the reasons for the increase of the pressure coefficients with the decrease of well width. Two peaks related to indirect transitions were observed at pressures higher than 50 kbar.

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Polaron cyclotron resonance (CR) has been studied in three modulation-doped GaAs/Al0.3Ga0.7As multiple quantum well structures in magnetic field up to 30 T. Large avoided-level-crossing splittings of the CR near the GaAs reststrahlen region, and smaller splittings in the region of the AlAs-like optical phonons of th AlGaAs barriers, are observed. Based on a comparison with a detailed theoretical calculation, the high frequency splitting, the magnitude of which increases with decreasing well width, is assigned to resonant polaron interactions with AlAs-like interface phonons.

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The EER spectra of a single quantum well GaAs\AlxGa1-xAs electrode were studied as a function of applied reverse bias in ferrocene, p-methyl nitrobenzene and hydroquinone+benzoquinone non-aqueous solutions. EER spectra were compared for different redox species and showed that a pronounced quantum-confined Stark effect and a Franz-Keldysh oscillation for a single quantum well electrode were obtained in the p-methyl-nitrobenzene- and hydroquinone+benzoquinone-containing solutions. A surface interaction of the single quantum well electrode with ferrocene led to fewer changes in the electric field of the space charge layer for reverse bias; this was suggested to explain the weak quantum-confined Stark effect and Franz-Keldysh oscillation effect observed for the single quantum well electrode in the ferrocene-containing solution. (C) 1997 Elsevier Science S.A.

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In this paper, we propose the periodic boundary condition which can be applied to a variety of semiconductor nanostructures to overcome che difficulty of solving Schrodinger equation under the natural boundary condition. When the barrier width is large enough. the average of the maximum and minimum of energy band under the periodic boundary condition is very close to the energy level obtained under the natural boundary condition. As an example, we take the GaAs/Ga1-xAlxAs system, If the width of the Ga1-xAlxAs barrier is 200 Angstrom, the average of the maximum and minimum of energy band of the GaAs/Ga1-xAlxAs superlattices is very close to the energy level of the GaAs/Ga1-xAlxAs quantum wells (QWs). We give the electronic structure effective mass calculation of T-shaped quantum wires (T-QWRs) under the periodic boundary condition, The lateral confinement energies E1D-2D of electrons and holes, the energy difference between T-QWRs and QWs, are precisely determined.

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In the framework of effective mass envelope function theory, absorption coefficients are calculated for intraband (intersubband in the conduction band) optical transition in InAs/GaAs coupled quantum dots. In our calculation the microscpic distributon of the strain is taken into account. The absorption in coupled quantum dots is quite different from that of superlattices. In superlattices, the absorption does not exist when the electric vector of light is parallel to the superlattice plane (perpendicular incident). This introduces somewhat of a difficulty in fabricating the infrared detector. In quantum dots, the absorption exists when light incident along any direction, which may be good for fabricating infrared detectors.

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The chemical adsorption of sodium sulphide, ferrocene, hydroquinone and p-methyl-nitrobenzene onto the surface of a GaAs/AlxGa1-xAs multiquantum well semiconductor was characterized by steady state and time-resolved photoluminescence (PL) spectroscopy. The changes in the PL response, including the red shift of the emission peak of the exciton in the quantum well and the enhancement of the PL intensity, are discussed in terms of the interactions of the adsorbed molecules with surface states.

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A theoretical investigation of ballistic electron transport in a quantum wire with soft wall confinement is presented. A general method of the electron transmission calculation is proposed for structures with complicated geometries. The effects of the lateral guiding potential on ballistic transport are investigated using three soft wall confinement models and the results are compared with those obtained from the hard wall confinement approximation. It is shown that the calculated transmission coefficients are notably dependent on the lateral confining potential especially when the incident electron energy is larger than the energy of the second transverse mode. It is found that the transmission profile obtained from soft wall confinement models exhibits simpler resonance structures than that obtained from the hard wall confinement approximation. Our results suggest that only in the single-channel regime the hard wall confinement approximation can give reasonable results.

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Using a home-made gas-source molecular beam epitaxy system, high quality InGaAs quantum wells with different well widths lattice-matched to a (001) InP substrate have been obtained. Sharp and intense peaks for each well can be well resolved in the PL spectra for the sample. For well widths larger than similar to 60 Angstrom, the exciton energies are in good agreement with those of calculation. For wells narrower than 40 Angstrom, our line widths are below the theoretical values of line width broadening due to one monolayer interface fluctuation, showing that the interface fluctuation of our sample is within one monolayer.

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Using deep level transient spectroscopy (DLTS) the X conduction-subband energy levels in an AlAs well sandwiched by double GaAs layers were determined. Calculation gives eight subbands in the well with well width of 50 Angstrom. Among them, five levels and the other three remainders are determined by using the large longitudinal electron effective mass m(1)(1.1m(0)) and transverse electron effective mass m(t)(0.19m(0)) at X valley, respectively. Two subbands with the height energies were hardly detectable and the other six ones with lower energies are active in the present DLTS study. Because these six subbands are close to each other, we divided them into three groups. Experimentally, we observed three signals induced from the three groups. A good agreement between the calculation and experiment was obtained. (C) 1995 American Institute of Physics.

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We have measured low-temperature photoluminescence spectra of InAs quantum dots embedded in a GaAs crystalline matrix under hydrostatic pressures up to 7 GPa. Below 4.2 GPa the spectra are dominated by the Gamma-like electron-heavy hole (HH) exciton transition in the InAs dots. Above 4.2 GPa the spectra show two X-related luminescence bands which are attributed to the indirect type-I transition between X(Xy) and HH states of the dots and the type-II transition from X states in GaAs to InAs HH states, respectively. In the Gamma-X crossover regime we find evidence for a pronounced mixing interaction between InAs Gamma-like and GaAs X-like states. The corresponding interaction potential is estimated to be 9 meV.

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Pressure dependence of photoluminescence from ZnSe:Te-(CdSe)(1)(ZnSe)(3) short period superlattice quantum wells is reported. In addition to the exciton band from the superlattice layers, strong bands for localized excitons self-trapped al single Te (Te-1) atom, double Te atoms (Te-2) and Te clusters (Te-n, n greater than or equal to 3) as well as for the free excitons in isoelectronic Te incorporated ZnSe layers are observed. Significant differences in the pressure and temperature dependencies of the observed exciton transitions are presented and discussed.

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The LO phonon modes in the barrier layers of a GaInAs/AlInAs multiple quantum well structure are investigated by resonance Raman scattering (RRS), the excitation laser photon energy tuned to resonate with the above barrier interband transition energy. The resonance enhancement of LO phonon peaks are shown to be caused by Frohlich electron-phonon interaction. The pressure-dependent profiles for both AlAs-like (LO(2) mode) and InAs-like (LO(1) mode) Raman peak intensities are well fitted by the Gaussian lineshape. The shift between these two profiles can be explained by the outgoing RRS mechanism, providing information on the pressure-induced shift of the excitonic transition energy. The amplitude ratios of the two profiles are close to 1, showing a well defined two-mode behavior and the nearly equal polarizability for Al-As and In-As bonds in AlInAs alloy.

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The binding energy of a biexciton in GaAs quantum-well wires is calculated variationally by use of a two-parameter trial wavefunction and a one-dimensional equivalent potential model. There is no artificial parameter added in our calculation. Our results agree fairly well with the previous results. It is found that the binding energies are closely correlative to the size of wire. The binding energy of biexcitons is smaller than that of neutral bound excitons in GaAs quantum-well wires when the dopant is located at the centre of the wires.

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We have investigated GaNAs/GaAs single quantum wells (SQWs) grown by molecular beam epitaxy (MBE) using photoluminescence (PL), time-resolved PL (TRPL) and photovoltaic (PV) techniques. The low temperature PL is dominated by spatially direct transitions involving electrons confined in GaNAs well and holes localized in the same GaNAs layer. This assignment was supported by PL decay time measurements and absorption line-shape analysis derived from the PV measurements. By fitting the experimental data with a simple calculation, the band offset of the GaN0.015As0.985/GaAS heterostructure was estimated, and a type II band lineup in GaN0.015As0.985/GaAs QWs was suggested. Moreover, DeltaE(C), the discontinuity of conductor band, is found to be a nonlinear function of the nitrogen (N) composition (x), and the average variation of DeltaE(C) is about 0.110eV per %N, The measured band bowing coefficient shows a strong function of x, giving an experimental support to the theoretic calculation of Wei et al [Ref.2].

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The cyclotron resonance (CR) of electrons in GaAs/AlGaAs quantum wells is investigated theoretically to explain a recent CR experiment, where two CR peaks were observed at high magnetic fields when both spin-up and spin-down states of the lowest Landau level are occupied. Our theoretical model takes into account the conduction band non-parabolicity, the electron bulk longitude-optic-phonon coupling, and the self-consistent subband structure. A good agreement is found.