976 resultados para density function theory


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In the framework of effective mass envelope function theory, the electronic structures of GaAs/AlxGa1-xAs quantum double rings(QDRs) are studied. Our model can be used to calculate the electronic structures of quantum wells, wires, dots, and the single ring. In calculations, the effects due to the different effective masses of electrons and holes in GaAs and AlxGa1-xAs and the valence band mixing are considered. The energy levels of electrons and holes are calculated for different shapes of QDRs. The calculated results are useful in designing and fabricating the interrelated photoelectric devices. The single electron states presented here are useful for the study of the electron correlations and the effects of magnetic fields in QDRs.

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The electronic structure and optical properties of ZnO wurtzite quantum wires with radius R >= 3 nm are studied in the framework of six-band effective-mass envelope function theory. The hole effective-mass parameters of ZnO wurtzite material are calculated by the empirical pseudopotential method. It is found that the electron states are either two-fold or four-fold degenerate. There is a dark exciton effect when the radius R of the ZnO quantum wires is in the range of [3,19.1] nm (dark range in our model). The dark ranges of other wurtzite semiconductor quantum wires are calculated for comparison. The dark range becomes smaller when the |Delta(so)| is larger, which also happens in the quantum-dot systems. The linear polarization factor of ZnO quantum wires is larger when the temperature is higher.

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We calculate the electronic structures and binding energy of a hydrogenic impurity in a hierarchically self-assembled GaAs/AlxGa1-xAs quantum dot (QD) in the framework of effective-mass envelope-function theory. The variation of the electronic structures and binding energy with the QD structure parameters and the position of the impurity are studied in detail. We find that (1) acceptor impurity energy levels depend more sensitively on the size of the QD than those of a donor impurity; (2) all impurity energy levels strongly depend on the GaAs quantum well (QW) width; (3) a donor impurity in the QD has only one binding energy level except when the GaAs QW is large; (4) an acceptor impurity in the QD has two binding energy levels, which correspond to heavy- and light-hole quantum states; (5) the binding energy has a maximum value when the impurity is located below the symmetry axis along the growth direction; and (6) the binding energy has a minimum value when the impurity is located at the top corner of the QD. (c) 2006 American Institute of Physics.

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By viewing the non-equilibrium transport setup as a quantum open system, we propose a reduced-density-matrix based quantum transport formalism. At the level of self-consistent Born approximation, it can precisely account for the correlation between tunneling and the system internal many-body interaction, leading to certain novel behavior such as the non-equilibrium Kondo effect. It also opens a new way to construct time-dependent density functional theory for transport through large-scale complex systems. (c) 2006 Elsevier B.V. All rights reserved.

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The electronic states of nano-structures are studied in the framework of effective-mass envelope-function theory using the plane wave basis. The barrier width and the number of plane waves are proposed to be 2.5 times the effective Bohr radius and 15(n), respectively, for n-dimensional nano-structures (n = 1,2,3). Our proposals can be widely applied in the design of various nano-structure devices.

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The electronic structure and optical properties of freestanding GaN wurtzite quantum wires are studied in the framework of six-band effective-mass envelope function theory. It is found that the electron states are either twofold or fourfold degenerate. There is a dark exciton effect when the radius R of GaN wurtzite quantum wires is in the range of [0.7, 10.9] nm. The linear polarization factors are calculated in three cases, the quantum confinement effect (finite long wire), the dielectric effect and both effects (infinitely long wire). It is found that the linear polarization factor of a finite long wire whose length is much less than the electromagnetic wavelength decreases as R increases, is very close to unity (0.979) at R = I nm, and changes from a positive value to a negative value around R = 4.1 nm. The linear polarization factor of the dielectric effect is 0.934, independent of radius, as long as the radius remains much less than the electromagnetic wavelength. The result for the two effects shows that the quantum confinement effect gives a correction to the dielectric effect result. It is found that the linear polarization factor of very long (treated approximately as infinitely long) quantum wires is in the range of [0.8, 1]. The linear polarization factors of the quantum confinement effect of CdSe wurtzite quantum wires are calculated for comparison. In the CdSe case, the linear polarization factor of R = I nm is 0.857, in agreement with the experimental results (Hu et al 2001 Science 292 2060). This value is much smaller than unity, unlike 0.979 in the GaN case, mainly due to the big spin-orbit splitting energy Delta(so) of CdSe material with wurtzite structure.

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The Hamiltonian of wurtzite quantum rods with an ellipsoidal boundary under electric field is given after a coordinate transformation. The electronic structure and optical properties are studied in the framework of the effective-mass envelope-function theory. The quantum-confined Stark effect is illustrated by studying the change of the electronic structures under electric field. The transition probabilities between the electron and hole states decrease sharply with the increase of the electric field. The polarization factor increases with the increase of the electric field. Effects of the electric field and the shape of the rods on the exciton effect are also investigated. The exciton binding energy decreases with the increase of both the electric field and the aspect ratio. In the end, considering the exciton binding energy, we calculated the band gap variation of size- and shape-controlled colloidal CdSe quantum rods, which is in good agreement with experimental results.

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We have obtained the parameter-phase diagram, which unambiguously defines the parameter region for the use of InAs/GaAs quantum dot as two-level quantum system in quantum computation in the framework of the effective-mass envelope function theory. Moreover, static electric field is found to efficiently prolong decoherence time. As a result, decoherence time may reach the order of magnitude of milli-seconds as external static electric field goes beyond 20 kV/cm if only vacuum fluctuation is taken as the main source for decoherence. Our calculated results are useful for guiding the solid-state implementation of quantum computing.

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In the framework of effective-mass envelope function theory, the valence energy subbands and optical transitions of the InAs/GaAs quantum ring are calculated by using a four-band valence band model. Our model can be used to calculate the hole states of quantum wells, quantum wires, and quantum dots. The effect of finite offset and valence band mixing are taken into account. The energy levels of the hole are calculated in the different shapes of rings. Our calculations show that the effect of the difference between effective masses of holes in different materials on the valence subband structures is significant. Our theoretical results are consistent with the conclusion of the recent experimental measurements and should be useful for researching and making low-dimensional semiconductor optoelectronic devices. (C) 2002 American Institute of Physics.

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InxGa1-xAs/AlyGa1-yAs/AlzGa1-zAs asymmetric step quantum-well middle wavelength (3-5 mum) infrared detectors are fabricated. The components display photovoltaic-type photocurrent response as well as the bias-controlled modulation of the peak wavelength of the main response, which is ascribed to the Stark shifts of the intersubband transitions from the local ground states to the extended first excited states in the quantum wells, at the 3-5.3 mum infrared atmospheric transmission window. The blackbody detectivity (D-bb*) of the detectors reaches to about 1.0x10(10) cm Hz(1/2)/W at 77 K under bias of +/-7 V. By expanding the electron wave function in terms of normalized plane wave basis within the framework of the effective-mass envelope-function theory, the linear Stark effects of the intersubband transitions between the ground and first excited states in the asymmetric step well are calculated. The obtained results agree well with the corresponding experimental measurements. (C) 2001 American Institute of Physics.

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We investigated properties of intraband absorption in In-x Ga1-xAs quantum dots (QDs) superlattice. Energy levels in conduction band in QDs were calculated for a cone-shaped quantum dot associated with coupling between QDs in the framework of the effective-mass envelope-function theory. Theoretical results demonstrated that energy levels in conduction band were greatly affected by the vertical coupling between quantum dots, which can be used to modify transition wavelength by adjusting the space layer thickness. Intraband transition is really sensitive to normal incidence and the absorption peak intensity is dependent on the polarization. A satisfying agreement is found between theoretical and experimental values. This result opens up prospects for the fabrication of QDs infrared detectors, which work at atmospheric windows.

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In the framework of effective mass envelope function theory, the electronic states of the InAs/GaAs quantum ring are studied. Our model can be used to calculate the electronic states of quantum wells, quantum wires, and quantum dots. In calculations, the effects due to the different effective masses of electrons in rings and out rings are included. The energy levels of the electron are calculated in the different shapes of rings. The results indicate that the inner radius of rings sensitively changes the electronic states. The energy levels of the electron are not sensitively dependent on the outer radius for large rings. If decreasing the inner and outer radii simultaneously, one may increase the energy spacing between energy levels and keep the ground state energy level unchanged. If changing one of two radii (inner or outer radius), the ground state energy level and the energy spacing will change simultaneously. These results are useful for designing and fabricating the double colors detector by intraband and interband translations. The single electron states are useful for studying the electron correlations and the effects of magnetic fields in quantum rings. Our calculated results are consistent with the recent experimental data of nanoscopic semiconductor rings. (C) 2001 American Institute of Physics.

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Spin-density-functional theory is employed to calculate the conductance G through a quasi-one-dimensional quantum wire. In addition to the usual subband quantization plateaus at G=n(2e(2)/h), we find additional structures at (n+1/2)(2e(2)/h). The extra structures appear whether or not the electrons in the wire spin polarize. However, only the spin-polarized case reproduces the experimental temperature and magnetic field dependences.

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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 effect of electric field on the electronic structure of a spherical quantum dot is studied in the framework of the effective-mass envelope-function theory. The dependence of the energy of electron states and hole states on the applied electric field and on the quantum dot size is investigated; the mixing of heavy holes and light holes is taken into account. The selection rule for the optical transition between the conduction band and valence band states is obtained. The exciton binding energies are calculated as functions of the quantum dot radius and the strength of the electric field. (C) 1998 American Institute of Physics.