159 resultados para Quantum Chemistry Calculation


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Electron cyclotron resonance CR) measurements have been carried out in magnetic fields up to 32 T to study electron-phonon interaction in two heavily modulation-delta -doped GaAs/Al0.3Ga0.7As single-quantum-well samples. No measurable resonant magnetopolaron effects were observed in either sample in the region of the GaAs longitudinal optical (LO) phonons. However, when the CR frequency is above LO phonon frequency, omega (LO)=E-LO/(h) over bar, at high magnetic fields (B>27 T), electron CR exhibits a strong avoided-level-crossing splitting for both samples at frequencies close to (omega (LO)+ (E-2-E-1)1 (h) over bar, where E-2, and E-1 are the energies of the bottoms of the second and the first subbands, respectively. The energy separation between the two branches is large with the minimum separation of 40 cm(-1) occurring at around 30.5 T. A detailed theoretical analysis, which includes a self-consistent calculation of the band structure and the effects of electron-phonon interaction on the CR, shows that this type of splitting is due to a three-level resonance between the second Landau level of the first electron subband and the lowest Landau level of the second subband plus one GaAs LO phonon. The absence of occupation effects in the final states and weak screening or this three-level process yields large energy separation even in the presence of high electron densities. Excellent agreement between the theory and the experimental results is obtained.

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Electrolyte electroreflectance spectra of the near-surface strained-layer In0.15Ga0.85As/GaAs double single-quantum-well electrode have been studied at different biases in non-aqueous solutions of ferrocene and acetylferrocene. The optical transitions, the Franz-Keldysh oscillations (FKOs) and the quantum confined Stark effects (QCSE) of In0.15Ga0.85As/GaAs quantum well electrodes are analyzed. Electric field strengths at the In0.15Ga0.85As/GaAs interface are calculated in both solutions by a fast Fourier transform analysis of FKOs. A dip is exhibited in the electric field strength versus bias (from 0 to 1.2 V) curve in ferrocene solution. A model concerning the interfacial tunneling transfer of electrons is used to explain the behavior of the electric field. (C) 2001 Elsevier Science B.V. All rights reserved.

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Self-assembled InAs quantum dots (QDs) have been grown by solid-source molecular beam epitaxy on a (311)B InP substrate. Transmission electron microscopy clearly shows that a high density of smaller InAs islands can be obtained by using such a high index substrate. After introducing a lattice-matched underlying In0.52Al0.24Ga0.24As layer, the InAs QDs are much more uniform in size and form two-dimensional well ordered arrays. The photoluminescence (PL) spectra also confirm that the InAs QDs grown on underlying In0.52Al0.24Ga0.24As have a better quality than those grown in the In0.52Al0.48As matrix. A simple calculation indicates that the redshift of the PL peak energy mainly results from InAs QDs on underlying In0.52Al0.24Ga0.24As of large size. (C) 2001 American Institute of Physics.

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Optical properties of InGaAs/GaAs self-organized quantum dots (QDs) structures covered by InxGa1-x As capping layers with different In contents chi ranging from 0. 0 (i.e., GaAs) to 0. 3 were investigated systematically by photoluminescence (PL) measurements. Red-shift of the PL peak energies of the InAs QDs covered by InxGa1-xAs layers with narrower linewidth and less shifts of the PL emissions via variations of the measurement temperatures were observed compared with that covered by GaAs layers. Calculation and structural measurements confirm that the red-shift of the PL peaks are mainly due to strain reduction and suppression of the In/Ga intermixing due to the InxGa1-xAs cover layer, leading to better size uniformity and thus narrowing the PL linewidth of the QDs. 1. 3 mum wavelength emission with very narrow linewidth of only 19. 2 meV at room temperature was successfully obtained from the In0.5Ga0.5As/GaAs QDs covered by the In0.2Ga0.8As layer.

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The optical properties and the band lineup in GaNAs/GaAs single quantum wells (SQWs) grown by molecular beam epitaxy (MBE) using photoluminescence (PL) technique were investigated. It was found that the low-temperature PL is dominated by the intrinsic localized exciton emission. By fitting the experimental datawith a simple calculation, band offset of the GaN0.015As0.985/GaAs heterostructure was estimated. Moreover, DeltaE(c), the discontinuity of the conduction band was found to be a nonlinear function of the nitrogen composition (chi) and the average variation of DeltaE(c) is about 0. 110eV per % N, such smaller than that reported on the literature to (0.156 similar to 0.175 eV/N %). In addition, Qc has little change whtn N composition increares, with an experimential relation of QC approximate tox(0.25). The band bowing coefficient (b) was also studied in this paper. The measured band bowing coefficient shows a strong function of chi, giving an experimental support to the theoretic calculation of Wei Su-Huai and Zunger Alex (1996).

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The photoluminescence (PL) of In0.55Al0.45As/Al0.5Ga0.5As self-assembled quantum dots has been measured at 15 and 80 K under hydrostatic pressure. The lateral size of the dots ranges from 7 to 62 nm. The emissions from the dots with 26, 52 and 62 nm size have a blue shift under pressure, indicating that these quantum dots have the normal type-I structure with lowest conduction band at the Gamma -valley. However, the PL peak of dots with 7 nm diameter moves to lower energy with increasing pressure. It is a typical character for the X-related transition. Then these small dots have a type-II structure with the X-valley as the lowest conduction level. An envelope-function calculation confirms that the Gamma -like exciton transition energy will rise above the X-like transition energy in the In0.55Al0.45As/Al0.5Ga0.5As structure if the dot size is small enough.

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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].