964 resultados para Quantum chemical calculations


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Si nanoquantum dots have been formed by self-assembled growth on the both Si-O-Si and Si-OH bonds terminated SiO2 surfaces using the low-pressure chemical vapor deposition (LPCVD) and surface thermal decomposition of pure SiH4 gas. We have experimentally studied the variation of Si. dot density with Si-OH bonds density, deposition temperature and SiH4 pressure, and analyzed qualitatively the formation mechanism of the Si nanoquantum dots based on LPCVD surface thermal dynamics principle. The results are very. important for the control of the density and size of Si nanoquantum dots, and have potential applications in the new quantum devices.

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Six-stacked InAs/In0.52Al0.48As self-assembled quantum wires (QWRs) on InP(001) by molecular-beam epitaxy (MBE) have been studied by high-resolution transmission electron microscopy (HRTEM) and polarized PL measurements. We obtained the chemical lattice fringe (CLF) image of InAs self-assembled QWRs embedded in the In0.52Al0.48As matrix by the interference between the (002)-diffracted beam and the transmitted beam in the image plane of the objective lens. The results show that the InAs QWRs were bounded by (113), (001) and (114) facets. Both the size and strain distribution in QWRs were determined. It was found that with the growth of successive periods, the height and height fluctuation of InAs QWRs decreased from the bottom period to the upper one. Some suggestions are put forward for further improving the uniformity of the stacked InAs QWRs. (c) 2005 Elsevier B.V. All rights reserved.

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InAs quantum dots (QDs) are grown on the cleaved edge of an InxGa1-xAs/GaAs supperlattice experimentally and a good linear alignment of these QDs on the surface of an InxGa1-xAs layer has been realized. The modulation effects of periodic strain on the substrate are investigated theoretically using a kinetic Monte Carlo method. Our results show that a good alignment of QDs can be achieved when the strain energy reaches 2% of the atomic binding energy. The simulation results are in excellent qualitative agreement with our experiments. (C) 2005 American Institute of Physics.

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We investigate the spin polarized current through a quantum dot connected to ferromagnetic leads in the presence of a finite spin-dependent chemical potential. The effects of the spin polarization of the leads p and the external magnetic field B are studied. It is found that both the magnitude and the symmetry of the current are dependent on the spin polarization of the leads. When the two ferromagnetic leads are in parallel configuration, the spin polarization p has an insignificant effect on the spin current, and an accompanying charge current appears with the increase of p. When the leads are in antiparallel configuration, however, the effect of p is distinct. The charge current is always zero regardless of the variation of p in the absence of B. The peaks appearing in the pure spin current are greatly suppressed and become asymmetric as p is increased. The applied magnetic field B results in an accompanying charge current in both the parallel and antiparallel configurations of the leads. The characteristics of the currents are explained in terms of the density of states of the quantum dot.

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InGaN/GaN quantum dots were grown on the sapphire (0 0 0 1) substrate in a metalorganic chemical vapor deposition system. The morphologies of QDs deposited on different modified underlayer (GaN) surfaces, including naturally as grown, Ga-mediated, In-mediated, and air-passivated ones, were investigated by atomic force microscopy (AFM). Photo luminescence (PL) method is used to evaluate optical properties. It is shown that InGaN QDs can form directly on the natural GaN layer. However, both the size and distribution show obvious inhomogeneities. Such a heavy fluctuation in size leads to double peaks for QDs with short growth time, and broad peaks for QDs with long growth time in their low-temperature PL spectra. QDs grown on the Ga-mediated GaN underlayer tends to coalesce. Distinct transform takes place from 3D to 2D growth on the In-mediated ones, and thus the formation of QDs is prohibited. Those results clarify Ga and In's surfactant behavior. When the GaN underlayer is passivated in the air, and together with an additional low-temperature-grown seeding layer, however, the island growth mode is enhanced. Subsequently, grown InGaN QDs are characterized by a relatively high density and an improved Gaussian-like distribution in size. Short surface diffusion length at low growth temperature accounts for that result. It is concluded that reduced temperature favors QD's 3D growth and surface passivation can provide another promising way to obtain high-density QDs that especially suits MOCVD system. (c) 2004 Elsevier Ltd. All rights reserved.

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In this study, we report comparative luminescence properties of multi-layer InGaN quantum dots grown on C- and R-plane sapphire substrates by metal organic chemical vapor deposition (MOCVD). High-density InGaN quantum dots (QDs) are formed on GaN templates by decreasing the growth temperature and increasing the adatom hopping-barrier through surface passivation. Atomic force microscopy (AFM) has been employed to estimate the size and height of these dots. Photoluminescence (PL) spectra recorded from (1120) InGaN QDs/(1102) sapphire show much stronger emission intensity compared to spectra recorded from (0001) InGaN QDs/(0001) sapphire. Due to the absence of strong spontaneous polarization and piezoelectric field, such (1150) InGaN QDs in the active layers would lead to high efficiency light emitting devices. (c) 2005 Elsevier B.V. All rights reserved.

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An exact quantum master equation formalism is constructed for the efficient evaluation of quantum non-Markovian dissipation beyond the weak system-bath interaction regime in the presence of time-dependent external field. A novel truncation scheme is further proposed and compared with other approaches to close the resulting hierarchically coupled equations of motion. The interplay between system-bath interaction strength, non-Markovian property, and required level of hierarchy is also demonstrated with the aid of simple spin-boson systems. (C) 2005 American Institute of Physics.

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The subbands of the ground state E-c1, the first excited state E-c2 and heavy hole state E-HH1 are calculated by solving the eigenvalues of effective-mass Hamiltonian H-0 which is derived from eight-band k . p theory and the calculations are performed at k(x) = k, = k = 0 for the three-dimensional array of InGaAs/GaAs quantum dots (QDs). With indium content in InGaAs QDs gradually increasing from 30% to 100%,the intersubband transition wavelength of E-c2 to E-c1, blue-shifts from 18.50 to 11.87 mu m,while the transition wavelength of E-c1, to E-HH1, red-shifts from 1. 04 to 1. 73 mu m. With the sizes of Ir-0.5 Ga-0.5 As and InAs QDs increasing from 1.0 to 5.0 nm, the intersubband transition from E-c1, to E-C2 transforms from bound-state-to-continuum-state to bound-state-to-bound-state, and the corresponding intersubband transition wavelengths red-shift from 8.12 pm (5.90 pm) to 53.47 mu m (31.87 pm), respectively, and the transition wavelengths of E-C1 to E-HH1 red-shift from 1. 13 mu m (1.60 mu m) to 1.27 mu m (2.01 mu m), respectively.

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The electronic structures of N quantum dot molecules (QDMs) are investigated theoretically in the framework of effective-mass envelope function theory. The electron and hole energy levels are calculated. In the calculations, the effects of finite offset and valence-band mixing are taken into account. The theoretical method can be used to calculate the electronic structures of any QDM. The results show that (1) electronic energy levels decrease monotonically and the energy difference between the N QDMs decreases as the quantum dot (QD) radius increases; (2) the electron energy level is lower and quantum confinement is smaller for the larger N QDM; (3) the hole ground state energy level is lower for the one dot QDM than N (greater 1) QDMs if the QD radius is larger than about 5 nm due to the valence-band mixing. The results are useful for the application of the N QDM to photoelectric devices.

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GaAs (001) substrates are patterned by electron beam lithography and wet chemical etching to control the nucleation of InAs quantum dots (QDs). InAs dots are grown on the stripe-patterned substrates by solid source molecular beam epitaxy, A thick buffer layer is deposited on the strip pattern before the deposition of InAs. To enhance the surface diffusion length of the In atoms, InAs is deposited with low growth rate and low As pressure. The AFM images show that distinct one-dimensionally ordered InAs QDs with homogeneous size distribution are created, and the QDs preferentially nucleate along the trench. With the increasing amount of deposited InAs and the spacing of the trenches, a number of QDs are formed beside the trenches. The distribution of additional QDs is long-range ordered, always along the trenchs rather than across the spacing regions.

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A single shallow ridge electroabsorption modulator monolithically integrated with a buried-ridge-stripe dual-core spot-size converter at the input and output port was fabricated by combining quantum-well intermixing and dual-core integration techniques simultaneously, using only a two-step low-pressure metal-organic vapor phase epitaxial process, conventional photolithography, and a chemical wet etching process. The optical insertion loss of the modulator in the on-state and the dc extinction ratio between 0 and -3 V at 1550 nm was -7.5 and 16 dB, respectively. The 3-dB modulation bandwidth was more than 10.0 GHz in electrical-optical response.

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We calculate the binding energy of a hydrogenic donor impurity in a rectangular parallelepiped-shaped quantum dot (QD) in the framework of effective-mass envelope-function theory using the plane wave basis. The variation of the binding energy with edge length, position of the impurity, and external electric field is studied in detail. A finite potential model is adopted in our calculations. Compared with the infinite potential model [C. I. Mendoza , Phys. Rev. B 71, 075330 (2005)], the following results are found: (1) if the impurity is located in the interior of the QD, our results give a smaller binding energy than the infinite potential model; (2) the binding energies are more sensitively dependent on the applied electric field in the finite potential model; (3) the infinite potential model cannot give correct results for a small QD edge length for any location of the impurity in the QD; (4) some degeneracy is lifted when the dot is no longer cubic. (C) 2007 American Institute of Physics.

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A hierarchical equations of motion formalism for a quantum dissipation system in a grand canonical bath ensemble surrounding is constructed on the basis of the calculus-on-path-integral algorithm, together with the parametrization of arbitrary non-Markovian bath that satisfies fluctuation-dissipation theorem. The influence functionals for both the fermion or boson bath interaction are found to be of the same path integral expression as the canonical bath, assuming they all satisfy the Gaussian statistics. However, the equation of motion formalism is different due to the fluctuation-dissipation theories that are distinct and used explicitly. The implications of the present work to quantum transport through molecular wires and electron transfer in complex molecular systems are discussed. (c) 2007 American Institute of Physics.

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The effects of the geometrical shape on two electrons confined in a two-dimensional parabolic quantum dot and subjected to an external uniform magnetic field have been calculated using a variational-perturbation method based on a direct construction of trial wave functions. The calculations show that both the energy levels and the spin transition of two electrons in elliptical quantum dots are dramatically influenced by the shape of the dots. The ground states with total spin S=0 and S=1 are affected greatly by changing the magnetic field and the geometrical confinement. The quantum behavior of elliptical quantum dots show some relation to that of laterally coupled quantum dots. For a special geometric configuration of the confinement omega(y)/omega(x)=2.0, we encounter a characteristic magnetic field at which spin singlet-triplet crossover occurs. (c) 2007 American Institute of Physics.

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The authors report the effects of rapid thermal annealing (RTA) on the emission properties of highly uniform self-assembled InAs quantum dots (QDs) emitting at 1.3 mu m grown on GaAs substrate by metal organic chemical vapor deposition. Postgrowth RTA experiments were performed under N-2 flow at temperatures ranging from 600 to 900 degrees C for 30 s using GaAs proximity capping. Surprisingly, in spite of the capping, large blueshifts in the emission peak (up to about 380 meV at 850 degrees C) were observed (even at low annealing temperatures) along with enhanced integrated photoluminescence (PL) intensities. Moreover, pronounced peak broadenings occurred at low annealing temperatures (< 700 degrees C), indicating that RTA does not always cause peak narrowing, as is typically observed with traditional QDs with large inhomogeneous PL linewidths. The mechanism behind the large peak blueshift was studied and found to be attributed to the as-grown QDs with large size, which cause a larger dot-barrier interface and greater strain in and near the QD regions, thereby greatly promoting Ga-In intermixing across the interface during RTA. The results reported here demonstrate that it is possible to significantly shift the emission peak of the QDs by RTA without any additional procedures, even at lower annealing temperatures. (c) 2007 American Institute of Physics.