159 resultados para Quantum Chemistry Calculation


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A self-consistent calculation of the subband energy levels of n-doped quantum wells is studied. A comparison is made between theoretical results and experimental data. In order to account for the deviations between them, the ground-state electron-electron exchange interactions, the ground-state direct Coulomb interactions, the depolarization effect, and the exciton-like effect are considered in the simulations. The agreement between theory and experiment is greatly improved when all these aspects are taken into account. The ground-to-excited-state energy difference increases by 8 meV from its self-consistent value if one considers the depolarization effect and the exciton-like effect only. It appears that the electron-electron exchange interactions account for most of the observed residual blueshift for the infrared intersubband absorbance in AlxGa1-xN/GaN multiple quantum wells. It seems that electrons on the surface of the k-space Fermi gas make the main contribution to the electron-electron exchange interactions, while for electrons further inside the Fermi gas it is difficult to exchange their positions. (C) 2004 Elsevier B.V. All rights reserved.

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A systematic investigation of the strain distribution of self-organized, lens-shaped quantum dot in the case of growth direction on (001) substrate was presented. The three-dimensional finite element analysis for an array of dots was used for the strain calculation. The dependence of the strain energy density distribution on the thickness of the capping layer was investigated in detail when the elastic characteristics of the matrix material were anisotropic. It is shown that the elastic anisotropic greatly influences the stress, strain, and strain energy density in the quantum dot structures. The anisotropic ratio of the matrix material and the combination with different thicknesses of the capping layer, may lead to different strain energy density minimum locations on the capping layer surface, which can result in various vertical ordering phenomena for the next layer of quantum dots, i.e. partial alignment, random alignment, and complete alignment.

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Coherent tunnelling is studied in framework of the effective mass approximation for an asymmetric coupled quantum well. The Hartree potential due to the electron-electron interaction is considered in our calculation. The effects of the longitudinal and transverse magnetic field on coherent tunnelling characteristics are discussed. It has been found that the external field plays an important role in modulating the electron states.

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Magneto-transport measurements have been carried out on double/single-barrier-doped In0.52Al0.48As/In0.53Ga0.47As/In0.52Al0.48As quantum well samples from 1.5 to 60 K in an applied magnetic field up to 13 T. Beating Shubnikov-de Haas oscillation is observed for the symmetrically double-barrier-doped sample and demonstrated due to a symmetric state and an antisymmetric state confined in two coupled self-consistent potential wells in the single quantum well. The energy separation between the symmetric and the antisymmetric states for the double-barrier-doped sample is extracted from experimental data, which is consistent with calculation. For the single-barrier-doped sample, only beating related to magneto-intersubband scattering shows up. The pesudospin property of the symmetrically double-barrier-doped single quantum well shows that it is a good candidate for fabricating quantum transistors. (c) 2007 Elsevier Ltd. All rights reserved.

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The three-dimensional morphology of In(Ga)As nanostructures embedded in a GaAs matrix is investigated by combining atomic force microscopy and removal of the GaAs cap layer by selective wet etching. This method is used to investigate how the morphology of In(Ga)As quantum dots changes upon GaAs capping and subsequent in situ etching with AsBr3. A wave function calculation based on the experimentally determined morphologies suggests that quantum dots transform into quantum rings during in situ etching. (c) 2007 American Institute of Physics.

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We present a new way to meet the amount of strain relaxation in an InGaN quantum well layer grown on relaxed GaN by calculating and measuring its internal field. With perturbation theory, we also calculate the transition energy of InGaN/GaN SQWs as affected by internal fields. The newly reported experimental data by Graham et al. fit our calculations well on the assumption that the InGaN well layer suffered a 20% strain relaxation, we discuss the differences between our calculated results and the experimental data. Our calculation suggests that with the increase of indium mole fraction in the InGaN/GaN quantum well, the effect of polarization fields on the luminescence of the quantum well will increase. Moreover, our calculation also suggests that an increase in the quantum well width by only one monolayer can result in a large reduction in the transition energy. (c) 2006 Elsevier B.V. All rights reserved.

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One-Hundred Talent Plan of the Chinese Academy of Sciences;National Science Fund for Distinguished Young Scholars 60925016;National High Technology Research and Development program of China 2009AA034101

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An n-InP-based InGaAsP multiple-quantum-well wafer was bonded with p-Si by chemical surface activated bonding at 70 degrees C, and then annealed at 450 degrees C. Different thermal expansion coefficients between InP and Si will induce thermal stresses in the bonded wafer. Planar and cross-sectional distributions of thermal stress in the bonded InP-Si pairs were analyzed by a two-dimensional finite element method. In addition, the normal, peeling, and shear stresses were calculated by an analytic method. Furthermore, x-ray double crystalline diffraction was applied to measure the thermal strain and the strain caused by the mismatching of the crystalline orientation between InP (100) and Si (100). The wavelength redshift of the photoluminescence (PL) spectrum due to thermal strain was investigated via the calculation of the band structure, which is in agreement with the measured PL spectra.

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The wetting layer (WL) in InAs/GaAs quantum-dot systems has been studied by reflectance difference spectroscopy (RDS). Two structures related to the heavy-hole (HH) and light-hole (LH) related transitions in the WL have been observed. On the basis of a calculation model that takes into account the segregation effect and exciton binding energies, the amount of InAs in the WL (t(WL)) and its segregation coefficient ( R) have been determined from the HH and LH transition energies. The evolutions of tWL and R exhibit a close relation to the growth modes. Before the formation of InAs dots, t(WL) increases linearly from similar to 1 to similar to 1.6 monolayer (ML), while R increases almost linearly from similar to 0.8 to similar to 0.85. After the onset of dot formation, t(WL) is saturated at similar to 1.6 ML and R decreases slightly from 0.85 to 0.825. The variation of tWL can be interpreted by using an equilibrium model. Different variations of in-plane optical anisotropy before and after dot formation have been observed.

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By comparing the results of some well-controlled calculation methods, we analyze the relative importance of bulk band structure, multi-bulk-band coupling, and boundary conditions in determining colloidal quantum dot conduction band eigenenergies. We find that while the bulk band structure and correct boundary conditions are important, the effects of multi-bulk-band coupling are small.

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A model for scattering due to interface roughness in finite quantum wells (QWs) is developed within the framework of the Boltzmann transport equation and a simple and explicit expression between mobility limited by interface roughness scattering and barrier height is obtained. The main advantage of our model is that it does not involve complicated wavefunction calculations, and thus it is convenient for predicting the mobility in thin finite QWs. It is found that the mobility limited by interface roughness is one order of amplitude higher than the results derived by assuming an infinite barrier, for finite barrier height QWs where x = 0.3. The mobility first decreases and then flattens out as the barrier confinement increases. The experimental results may be explained with monolayers of asperity height 1-2, and a correlation length of about 33 angstrom. The calculation results are in excellent agreement with the experimental data from AlxGa1-xAs/GaAs QWs.

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In the framework of the effective-mass and adiabatic approximations, by setting the effective-mass of electron in the quantum disks (QDs) different from that in the potential barrier material, we make some improvements in the calculation of the electronic energy levels of vertically stacked self-assembled InAs QD. Comparing with the results when an empirical value was adopted as the effective-mass of electron of the system, we can see that the higher levels become heightened. Furthermore, the Stark shifts of the system of different methods are compared. The Stark shifts of holes are also studied. The vertical electric field changes the splitting between the symmetric level and the antisymmetric one for the same angular momentum. (C) 2003 Elsevier Ltd. All rights reserved.

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Based on the band anticrossing model, the effects of the strain-compensated layer and the strain-mediated layer on the band structure, gain and differential gain of GaInNAs/GaAs quantum well lasers have been investigated. The results show that the GaNAs barrier has a disadvantage in increasing the density of states in the conduction band. Meanwhile, the multilayer quantum wells need higher transparency carrier density than the GaInNAs/GaAs single quantum well with the same wavelength. However, they help to suppress the degradation of the differential gain. The calculation also shows that from the viewpoint of band structure, the strain-compensated structure and the strain-mediated structure have similar features.

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We study the electronic energy levels and probability distribution of vertically stacked self-assembled InAs quantum discs system in the presence of a vertically applied electric field. This field is found to increase the splitting between the symmetric and antisymmetric levels for the same angular momentum. The field along the direction from one disc to another affects the electronic energy levels similarly as that in the opposite direction because the two discs are identical. It is obvious from our calculation that the probability of finding an electron in one disc becomes larger when the field points from this disc to the other one.

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The transmission through quantum dots (QDs) is calculated using the recursion method. In our calculation, the effect of finite offset is taken into account. The results show that the shapes of the QDs determine the number of resonant tunneling peaks and the distances between the peaks decrease as the radii of the QDs increase. The intensities of the conductance are strongly dependent on the barrier widths. The conductance peaks are split when transmitting through two QDs. The theoretical results qualitatively agree with the available experimental data. Our calculated results should be useful for the application of QDs to photoelectric devices. (C) 2002 American Institute of Physics.