977 resultados para Quantum Chemistry Calculation


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Quantum-confined Stark effects in InAs/GaAs self-assembled quantum dots are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels and optical transition energies are calculated in the presence of perpendicular and parallel electric field. In our calculation, the effect of finite offset, valence band mixing, and strain are all taken into account. The results show that the perpendicular electric field weakly affects the electron ground state and hole energy levels. The energy levels are affected strongly by the parallel electric field. For the electron, the energy difference between the ground state and the first excited state decreases as electric field increases. The optical transition energies have clear redshifts in electric field. The theoretical results agree well with the available experimental data. Our calculated results are useful for the application of quantum dots to photoelectric devices. (C) 2000 American Institute of Physics. [S0021-8979(00)11001-7].

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The pressure behaviour of In0.55Al0.45As/Al0.5Ga0.5As self-assembled quantum dots (QDs) has been studied at 15 K in the pressure range of 0-1.3 GPa. The atomic force microscopy image shows that the QDs have a multi-modal distribution in size. Three emission peaks were observed in the photoluminescence (PL) spectra, corresponding to the different QD families. The measured pressure coefficients are 82, 93 and 98 meV GPa(-1) for QDs with average lateral size of 26, 52 and 62 nm, respectively. The pressure coefficient of small QDs is about 17% smaller than that of bulk In0.55Al0.45As An envelope-function calculation was used to analyse the effect of pressure-induced change of barrier height, effective mass and dot size on the pressure coefficients of QDs. The Gamma-X state mixing was also included in the evaluation of the reduction of the pressure coefficients. The results indicate that both the pressure-induced increase of effective mass and Gamma-X mixing respond to the decrease of pressure coefficients, and the Gamma-X mixing is more important for small dots. The calculated Gamma-X interaction potentials are 15 and 10 meV for QDs with lateral size of 26 and 52 nm, respectively. A type-II alignment for the X conduction band is suggested according to the pressure dependence of the PL intensities. The valence-band offset was then estimated as 0.15 +/- 0.02.

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The photovoltaic spectral features and the behaviors of photocurrent versus the electrode potential for near surface In0.15Ga0.85As/GaAs quantum well electrodes have been investigated in nonaqueous solutions of ferrocene and acetylferrocene. The photovoltaic spectrum shows a sharp structure that reflects confined state-to-state exciton transition in the quantum well. Deep dips are observed in the photocurrent versus the electrode potential curves in both electrolytes at the different electrode potentials under the illumination of exciton resonance wavelength. These dips are qualitatively explained by considering the interfacial tunneling transfer of photogenerated electron within the quantum well.

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We report the observation of the field-driven blue shift at near absorption edge in the photo-current response spectra of delta-doped Si n-i-p-i multiple quantum wells due to the widening of the effective energy gap. This phenomenon differs from the observed results in GaAs/AlGaAs and GeSi/Si superlattices, because the physical mechanisms of forming energy band in these superlattice samples are different. Our experimental results are interpreted satisfactorily by the theoretical calculation. (C) 1999 Elsevier Science Ltd. All rights reserved.

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By using three analytical phonon models in quantum wells-the slab model, the guided-mode model, and the improved version of the Huang-Zhu model [Phys. Rev. B 38, 13 377 (1998)], -and the phonon modes in bulk, the energy-loss rates of hot carriers due to the Frohlich potential scattering in GaAs/AlAs multiple quantum wells (MQW's) are calculated and compared to those obtained based on a microscopic dipole superlattice model. In the study, a special emphasis is put on the effects of the phonon models on the hot-carrier relaxation process when taking the hot-phonon effect into account. Our numerical results show that, the calculated energy-loss rates based on the slab model and on the improved Huang-Zhu model are almost the same when ignoring the hot-phonon effect; however, with the hot phonon effect considered, the calculated cooling rate as well as the hot phonon occupation number do depend upon the phonon models to be adopted. Out of the four analytical phonon models investigated, the improved Huang-Zhu model gives the results most close to the microscopic calculation, while the guided-mode model presents the poorest results. For hot electrons with a sheet density around 10(12)/cm(2), the slab model has been found to overestimate the hot-phonon effect by more than 40% compared to the Huang-Zhu model, and about 75% compared to the microscopic calculation in which the phonon dispersion is fully included. Our calculation also indicates that Nash's improved version [J. Lumin. 44, 315 (1989)] is necessary for evaluating the energy-loss rates in quantum wells of wider well width, because Huang-Zhu's original analytical formulas an only approximately orthogonal for optical phonons associated with small in-plane wave numbers. [S0163-1829(99)08919-5].

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Quantum wires were formed in the 6-period InAs/In0.52Al0.48As structure on InP(0 0 1) grown by molecular beam epitaxy. The structure was characterized with transmission electron microscopy. It was found that the lateral periodic compositional modulation in the QWR array was in the [1 (1) over bar 0] direction and layer-ordered along the specific orientation deviating from the [0 0 1] growth direction by about 30 degrees. This deviating angle is consistent with the calculation of the distribution of elastic distortion around quantum wires in the structure using the finite element technique. (C) 1999 Elsevier Science B.V. All rights reserved.

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We have observed an extremely narrow absorption spectrum due to bound-to-continuum transition in GaAs/AlxGa1-xAs multiple quantum wells (MQWs). Its linewidth is only about one tenth of the values reported previously. Our calculation indicates that the broadening of the excited state in the continuum has little contribution to the absorption linewidth. We have grown a sample whose MQW region contains two kinds of wells with a minor thickness inhomogeneity. Its resultant absorption linewidth is six times as large as that of homogeneous well sample, which is in good agreement with our theoretical analysis. Thus we can suggest that the wider absorption spectra reported by many authors may be due to the well width inhomogeneity. (C) 1998 American Institute of Physics. [S0003-6951(98)03430-5]

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We use a polarizer to investigate quantum-well infrared absorption, and report experimental results as follows. The intrasubband transition was observed in GaAs/AlxGa1-xAs multiple quantum wells (MQWs) when the incident infrared radiation (IR) is polarized parallel to the MQW plane. According to the selection rule, an intrasubband transition is forbidden. Up to now, most studies have only observed the intersubband transition between two states with opposite parity. However, our experiment shows not only the intersubband transitions, but also the intrasubband transitions. In our study, we also found that for light doping in the well (4x10(18) cm(-3)), the intrasubband transition occurs only in the lowest subband, while for the heavy doping (8x10(18) cm(-3)), such a transition occurs not only in the lowest subband, but also in the first excited one, because of the electron subband filling. Further experimental results show a linear dependence of the intrasubband transition frequency on the root of the well doping density. These data are in good agreement with our numerical results. Thus we strongly suggest that such a transition can be attributed to plasma oscillation. Conversely, when the incident IR is polarized perpendicular to the MQW plane, intersubband-transition-induced signals appear, while the intrasubband-transition-induced spectra disappear for both light and heavy well dopings. A depolarization blueshift was also taken into account to evaluate the intersubband transition spectra at different well dopings. Furthermore, we performed a deep-level transient spectroscopy (DLTS) measurement to determine the subband energies at different well dopings. A good agreement between DLTS, infrared absorption, and numerical calculation was obtained. In our experiment, two important phenomena are noteworthy: (1) The polarized absorbance is one order of magnitude higher than the unpolarized spectra. This puzzling result is well explained in detail. (2) When the IR, polarized perpendicular to the well plane, normally irradiates the 45 degrees-beveled edge of the samples, we only observed intersubband transition spectra. However, the intrasubband transition signals caused by the in-plane electric-field component are significantly absent. The reason is that such in-plane electric-field components can cancel each other out everywhere during the light propagating in the samples. The spectral widths of bound-to-bound and bound-to-continuum transitions were also discussed, and quantitatively compared to the relaxation time tau, which is deduced from the electron mobility. The relaxation times deduced from spectral widths of bound-to-bound and bound-to-continuum transitions are also discussed, and quantitatively compared to the relaxation time deduced from electron mobility. [S0163-1829(98)01912-2].

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A Sb-mediated growth technique is developed to deposit Ge quantum dots (QDs) of small size, high density, and foe of dislocations. These QDs were grown at low growth temperature by molecular beam epitaxy. The photoluminescence and absorption properties of these Ge QDs suggest an indirect-to-direct conversion, which is in good agreement with a theoretical calculation. (C) 1998 American Institute of Physics. [S0003-6951(98)00420-3].

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The quantum-confined Stark effect and the Franz-Keldysh oscillation of a single quantum well (SQW) GaAs/AlxGa1-xAs electrode were studied in non-aqueous hydroquinone + benzoquinone solution with electrolyte electroreflectance spectroscopy. By investigation of the relation of the quantum-confined Stark effect and the Franz-Keldysh oscillation with applied external bias, the interfacial behaviour of an SQW electrode was analysed. (C) 1997 Elsevier Science S.A.

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Compositional distribution of the quantum well and barrier after quantum well intermixing for GaInP/AlGaInP system was theoretically analyzed on the basis of atom diffusion law. With the compositional distribution result, the valence subband structure of the intermixed quantum well was calculated on the basis of 6x6 Luttinger-Kohn Hamiltonian, including spin-orbit splitting effects. TO get more accurate results in the calculation, a full 6-band problem was solved without axial approximation, which had been widely used in the Luttinger-Kohn model to simplify the computational efforts, since there was a strong warping in the GaInP valence band. At last, the bandgap energy of the intermixed quantum well was obtained and the calculation result is of much importance in the analysis of quantum well intermixing experiments.

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We present a systematic investigation of calculating quantum dots (QDs) energy levels using finite element method in the frame of eight-band k . p method. Numerical results including piezoelectricity, electron and hole levels, as yell as wave functions are achieved. In the calculation of energy levels, we do observe spurious solutions (SSs) no matter Burt-Foreman or symmetrized Hamiltonians are used. Different theories are used to analyse the SSs, we find that the ellipticity theory can give a better explanation for the origin of SSs and symmetrized Hamiltonian is easier to lead to SSs. The energy levels simulated with the two Hamiltonians are compared to each other after eliminating SSs, different Hamiltonians cause a larger difference on electron energy levels than that on hole energy levels and this difference decreases with the increase of QD size.

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The interface modes and LO phonon modes in GaAs/AlAs quantum wells is investigated within the isotropic dispersionless dielectric continuum with nodes in displacement u at the interfaces as boundary condition. The interface modes are found to be purely interface polarization charge effect while LO eigenmodes induce only bulk polarization charges. Analytical expression is determined for LO eigenmodes and is found in good agreement with realistic model calculation, and its labeling index is interpreted as the helicity of electric field as it travels from one side to the other side of the slab.

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Recursion formulae for the reflection and the transmission probability amplitudes and the eigenvalue equation for multistep potential structures are derived. Using the recursion relations, a dispersion equation for periodic potential structures is presented. Some numerical results for the transmission probability of a double barrier structure with scattering centers, the lifetime of the quasi-bound state in a single quantum well with an applied field, and the miniband of a periodic potential structure are presented.