Tight—binding calculation of the electronic states of bulk—terminated GaAs（311）A and B surfaces

We have carried out theoretical investigations on the electronic structure of GaAs(311)A and GaAs(311)B surfaces. The bulk electronic structure of GaAs has been described by the second-neighbour tight-binding formalism and the surface electronic structure was evaluated via an analytic Green function method. First, we present the surface band structure together with the projected bulk band of both Ga-terminated and As-terminated for GaAs(311)A and GaAs(311)B surfaces, respectively. In each case, the number of surface states is determined, and the localized surface features and orbital properties of these surface states along Γ-Y-S-X-Γ high symmetry lines of the surface Brillouin zone are discussed. For the Ga-terminated GaAs(311)A (1×1) surface, we have tested two possible structure models, i.e. "the bridge site" and "the hollow site" models. In comparison with the angle-resolved photoelectron spectroscopy studied recently, the results have shown that the surface electronic states of the hollow site model are in good agreement with the experiments, whereas those of the bridge site model are not. So we have concluded that the hollow site model is favourable for the Ga-terminated GaAs(311) (1×1) surface and the bridge site model should be excluded.     

Band structure and absorption coefficient in GaN/AlGaN quantum wires

The band structures of rectangular GaN/AlGaN quantum wires are modeled by using a parabolic effective-mass theory.The absorption coefficients are calculated in a contact-density matrix approach based on the band structure.The results obtained indicate that the peak absorption coefficients augment with the increase of the injected carrier density,and the optical gain caused by interband transition is polarization anisotropic.For the photon energy near 1.55 eV,we can obtain relatively large peak gain.The calculations support the previous results published in the recent literature.     

Spin-orbit interaction in coupled quantum wells

We theoretically investigate the spin-orbit interaction in GaAs/AlxGa1 x As coupled quantum wells. We consider the contribution of the interface-related Rashba term as well as the linear and cubic Dresselhaus terms to the spin splitting. For the coupled quantum wells which bear an inherent structure inversion asymmetry, the same probability density distribution of electrons in the two step quantum wells results in a large spin splitting from the interface term. If the widths of the two step quantum wells are different, the electron probability density in the wider step quantum well is considerably higher than that in the narrower one, resulting in the decrease of the spin splitting from the interface term. The results also show that the spin splitting of the coupled quantum well is not significantly larger than that of a step quantum well.     

Effects of Conduction Electron Band Structure on Transport of Quantum Dot Systems

We study the effects of the energy band structure of conduction-electron on the transport properties of an interacting quantum dot system.By applying the nonequilibrium Keldysh Green function technique,we show that the finte width of electron band in leads causes the negative differential conductance in some regions of the applied voltage.We also show that the van Hove singulartites in the density of stated of conduction-electreon do not qualitatively change the differential conductance of the system,and hence can be safely ignored.Therefore,the wide band approximation used in the previous investigations is partially justified.     

Effects of pressure on structural,electronic, and mechanical properties of α,β,and γ uranium

The first-principles methods have been employed to calculate the structural, electronic, and mechanical properties of the α, β, and γ phases of uranium under pressure up to 100 GPa. The electronic structure has been viewed in forms of density of states and band structure. The mechanical stability of metal U in the α, β, and γ phases have been examined.The independent elastic constants, polycrystalline elastic moduli, as well as Poisson's ratio have been obtained. Upon compression, the elastic constants, elastic moduli, elastic wave velocities, and Debye temperature of α phase are enhanced pronouncedly. The value of B/G illustrates that α and γ phases are brittle in ground state.     

Spacer layer thickness fluctuation scattering in a modulation-doped AlxGa1-xAs/GaAs/AlxGa1-xAs quantum well

We theoretically study the influence of spacer layer thickness fluctuation（SLTF） on the mobility of a twodimensional electron gas（2DEG） in the modulation-doped Al x Ga 1 x As/GaAs/Al x Ga 1 x As quantum well.The dependence of the mobility limited by SLTF scattering on spacer layer thickness and donor density are obtained.The results show that SLTF scattering is an important scattering mechanism for the quantum well structure with a thick well layer.     

Spacer layer thickness fluctuation scattering in a modulation-doped Al_xGa_1-xAs/GaAs/Al_xGa_1-xAs quantum well

We theoretically study the influence of spacer layer thickness fluctuation(SLTF) on the mobility of a twodimensional electron gas(2DEG) in the modulation-doped Al x Ga 1 x As/GaAs/Al x Ga 1 x As quantum well.The dependence of the mobility limited by SLTF scattering on spacer layer thickness and donor density are obtained.The results show that SLTF scattering is an important scattering mechanism for the quantum well structure with a thick well layer.     

First-principles investigation of N-Ag co-doping effect on electronic properties in p-type ZnO

The geometric structure, band structure and density of states of pure, Ag-doped, N-doped, and N--Ag codoped wurtzite ZnO have been investigated by the first-principles ultra-soft pseudopotential method based on the density functional theory. The calculated results show that the carrier concentration is increased in the ZnO crystal codoped by N and Ag, and the codoped structure is stable and is more in favour of the formation of p-type ZnO.     

Phonons in Quantum-Dot Quantum Well

Phonon modes of AlAs/GaAs/AlAs and GaAs/AlAs/metal Pb quantum-dot quantum wells (QDQW‘s)with the whole scale up to 90 A are calculated by using valence force field model (VFFM) based on group theory.Their optical frequency spectra are divided into two nonoverlapping bands, the AMs-like band and the GaAs-like band,originated from and having frequency interval inside the bulk AlAs optical band and bulk GaAs optical band, respectively.The GaAs-LO (F)-like modes of QDQW‘s that have maximum bulk GaAs-LO (F) parentages in all modes covering the whole frequency region and all symmetries have always A1 symmetry. Its frequency is controllable by adjusting the structure parameters. In AlAs/GaAs/AlAs, it may be controlled to meet any designed frequency in GaAs-like band.The results on GaAs/AMs/metal Pb QDQW‘s show the same effect of reducing in interface optical phonons by using the metal/semiconductor interface revealed ever by macroscopic model. The frequency spectra in both GaAs-like and AlAs-like optical phonon bands are independent of the thickness of Pb shell as long as the thickness of Pb shell is no less than 5 A. Defects at metal/AlAs interface have significant influence to AMs-like optical modes but have only minor influence to GaAs-like optical modes. All these results are important for the studying of the e-ph interaction in QD structures.     

Theoretical Studies of One-Dimensional Asymmetrical Finite Crystal in Terahertz Laser

Based on the analytical solution to quantum confinement states in ohe-dimensional crystals with asymmetric potentials, it is shown that the confined states within the energy bands of asymmetric quantum well (AQW) have potentials to be sources of THz radiation. The calculation demonstrates that it is the band mixture effect of AQW that makes the energy separation variable to favour THz emission. Compared with single the quantum well with symmetric potentials, the electronic structure of AQW makes it a desirable source of THz emission.     

Rapid Thermal Annealing Effects on Structural and Optical Properties of Self-Assembled InAs／GaAs Quantum Dots Capped by InAIAs／InGaAs Layers

Effects of rapid thermal annealing on the optical and structural properties of self-assembled InAs/GaAs quantum dots capped by the InAlAs/InGaAs combination layers are studied by photoluminescence and transmission electron microscopy. The photoluminescence measurement shows that the photoluminescence peak of the sample after 850℃ rapid thermal annealing is blue shifted with 370meV and the excitation peak intensity increases by a factor of about 2.7 after the rapid thermal annealing, which indicates that the InAs quantum dots have experienced an abnormal transformation during the annealing. The transmission electron microscopy shows that the quantum dots disappear and a new InAlGaAs single quantum well structure forms after the rapid thermal annealing treatment. The transformation mechanism is discussed. These abnormal optical properties are attributed to the structural transformation of these quantum dots into a single quantum well.     

Electronic Structures of the Filled Tetrahedral Semiconductor LiMgN with a Zincblende—Type Structure

An ab initio method with mixed-basis norm-conserving non-local pseudo-potentials has been employed to investigate the electronic structures of LiMgN.The band structure ,electronic density of states and charge density contour plot of LiMgN are also presented.By the calculation,we have found that LiMgN with a zincblende-type structure was an indirect gap semiconductor,and the value of indirect(Γ-X) energy band gap under the local density approximation was 2.97eV.In addition,the strong covalent charcter for Li-N and Mg-N has also been found in LiMgN.     

On the binding energies of excitons in polar quantum well structures in a weak electric field

The binding energies of excitons in quantum well structures subjected to an applied uniform electric field by taking into account the exciton longitudinal optical phonon interaction is calculated. The binding energies and corresponding Stark shifts for Ⅲ-Ⅴ and Ⅱ-Ⅵ compound semiconductor quantum well structures have been numerically computed. The results for GaAs/A1GaAs and ZnCdSe/ZnSe quantum wells are given and discussed. Theoretical results show that the exciton-phonon coupling reduces both the exciton binding energies and the Stark shifts by screening the Coulomb interaction. This effect is observable experimentally and cannot be neglected.     

First Principles Study on Electronic Structure of PbFe0.5Nb0.5O3

The full potential linearized augmented plane wave (FLAPW) method is used to study the crystal structure and electronic structure properties of PbFeo.5 Nbo.5O3 (PFN). The optimized crystal structure, density of states, band structure and electron density distribution have been obtained to understand the ferroelectric behaviour of PFN.The analysis result of the density of states shows there is an obvious change of Nbd states in the paraelectric-to-ferroelectric phase transition. The polarization result shows that the contribution to ferroelectricity of Nb atoms is larger than that of Fe atoms. In ferroelectric phase there is a hybridization of Fed-Op and Nbd-Opin ferroelectric PFN. This is consistent with the result of the electronic band structure. This hybridization is responsible for the tendency to its ferroelectricity.     

Effect of Connected Multi-Ring Impurity Scattering on Quantum Transport

We investigate the quantum transmission properties of connected multi-rings with impurities and analyse the effect of the impurities on the band formation in these geometric structures. It is shown that energy bands and band gaps are formed clearly while there is not any fixed band structure for the case of the single ring. The number of resonant peaks in conductance bands increases with the number of rings. Some essential differences are pointed out and magnetic properties of loop configurations in the presence of Aharonov-Bohm flux are explored as well.     

Tight-binding study of quantum transport in nanoscale GaAs Schottky MOSFET

This paper explores the band structure effect to elucidate the feasibility of an ultra-scaled GaAs Schottky MOSFET (SBFET) in a nanoscale regime. We have employed a 20-band sp3d5s* tight-binding (TB) approach to compute E K dispersion. The considerable difference between the extracted effective masses from the TB approach and bulk values implies that quantum confinement affects the device performance. Beside high injection velocity, the ultra-scaled GaAs SBFET suffers from a low conduction band DOS in the Γ valley that results in serious degradation of the gate capacitance. Quantum confinement also results in an increment of the effective Schottky barrier height (SBH). Enhanced Schottky barriers form a double barrier potential well along the channel that leads to resonant tunneling and alters the normal operation of the SBFET. Major factors that may lead to resonant tunneling are investigated. Resonant tunneling occurs at low temperatures and low drain voltages, and gradually diminishes as the channel thickness and the gate length scale down. Accordingly, the GaAs (100) SBFET has poor ballistic performance in nanoscale regime.     

Temperature-Dependent Photoluminescence in Coupling Structures of CdSe Quantum Dots and a ZnCdSe Quantum Well

A coupling structure of CdSe quantum dots (QDs) and a ZnCdSe quantum well (QW) is fabricated by using the molecular-beam epitaxy technique. The effect o~ temperature on the photoluminescence (PL) of the structure is studied. The results reveal that the activation energy of exciton dissociation in the coupling QDs/QW structure is much higher than that of simple CdSe QDs, which is attributed to the exciton tunnelling from the QW to QDs through a thin ZnSe barrier layer. The results also reveal that the position and width of the emission band of the QDs vary discontinuously at certain temperatures. This phenomenon is explained by the QD ionization and exciton tunnelling from the QW to the QDs. It is demonstrated that the coupling structure significantly improves the PL intensity of CdSe QDs.     

Binding Energies of Excitons in Square Quantum-Well Wires in the Presence of a Magnetic Field

The binding energies of the ground state of excitons in the GaAs/Ga1-xAlxAs square quantum-well wire in the presence of a magnetic field are investigated by using the variational method. It is assumed that the magnetic field is applied parallel to the axis of the wire. The calculations of the binding energy as a fimction of the wire size have been performed for infinite and finite confinement potentials. The contribution of the magnetic field makes the binding energy larger obviously, particularly for the wide wire, and the magnetic field is much more pronounced for the binding energy in a square quantum wire than that in a cylindrical quantum wire. The mismatch of effective masses between the well and the barrier is also considered in the calculation.     

Optical transitions in strained InAsSb/GaInSb interband QC lasers

In this paper a detailed simulation and theoretical analysis based on model-solid theory and the k.p method are presented to investigate the dependence of the band structure on the strain deformation in a novel type-II quantum well (QW) heterostructure InAs1-ySby/GaxIn1-xSb under the uniaxial approximation, and subsequently the optical transition and the gain in the interband cascade lasers containing it have been evaluated with unchanged injection current densities. The simulation results show that the strain effect on the transition in this heterostructure will not behave as a simple monotonic trend with the lattice mismatch of InAs1-y Sby/GaxIn1-xSb interface, but as a function of the complex strain chain including the whole active region. It is important to the subsequent device design and optimization.     

Gain Spectrum in an Asymmetric Double Quantum Well

We propose a scheme for light amplification in an asymmetric double quantum well, where two excited states are coupled by resonant tunnelling through a thin barrier in a three-level system of electronic subbands. By applying a single driving laser, the steady state gain can be obtained. The calculated gain spectrum for an asymmetric GaAs/AlGaAs double quantum well structure was presented.