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Using the Green function method, we have studied the cyclotron resonance of an electron interacting with bulk longitudinal optical(BO) phonons as well as surface optical(SO) phonons in a polar crystal slab at finite temperatures. It is found that the temperature dependence of magnetopolaron depends strongly on the strength of the magnetic field. The numerical results show that the cyclotron resonance mass of polaron in a slab is an increasing or decreasing function of temperature when the magnetic field is lower or higher than the resonant magnetic field region, respectively. The magnetic field and slab width dependence of cyclotron resonance mass are also studied in this paper. (C) 1999 Elsevier Science B.V. All rights reserved.

The hole effective-mass Hamiltonian for the semiconductors with wurtzite structure is given. The effective-mass parameters are determined by fitting the valence-band structure near the top with that calculated by the empirical pseudopotential method: The energies and corresponding wave functions are calculated with the obtained effective-mass Hamiltonian for the CdSe quantum spheres, and the energies as functions of sphere radius R are given for the zero spin-orbital coupling (SOC) and finite SOC cases. The energies do not vary as 1/R-2 as the general cases, which is caused by the crystal-field splitting energy and the linear terms in the Hamiltonian. It is found that the ground state is not the optically active S state for the R smaller than 30 Angstrom, in agreement with the experimental results and the "dark exciton'' theory. [S0163-1829(99)01040-1].

The effect of surface-bond saturation on the luminescence of Si nanocrystals is studied by the tight-binding cluster model. It is found that the energy gaps increase when the diameter decreases, in accordance with the quantum confinement effect. The energy gap becomes smaller in the case of incomplete saturation of surface bonds, which are closer to the experimental results. The lifetimes decrease simultaneously one or two orders of magnitude, which explains the high luminescence efficiency of porous Si and Si nanocrystals. The lowest unoccupied molecular orbital (LUMO) $A1$ state turns into a surface state as the surface saturation strength is weakened, while the highest occupied molecular orbital $T2$ state changes little. The lowest LUMO state may be the $A1$ or $T2$ state, depending on the cluster shape. The energy difference between the two states is several or several tenths of a meV, which may explain the high luminescence efficiency of porous Si at room temperature. It seems that our theory can qualitatively unify the quantum confinement model and the surface-localized-state model for the luminescence mechanism.

The energy bands of zinc-blende and wurtzite GaN are calculated with the empirical pseudopotential method, and the pseudopotential parameters for Ga and N atoms are-given. The calculated energy bands are in agreement with those obtained by the ab initio method. The effective-mass theory for the semiconductors of wurtzite structure is established, and the effective-mass parameters of GaN for both structures are given The binding energies of acceptor states are calculated by solving strictly the effective-mass equations. The binding energies of donor and acceptor are 24 and 142 meV for the zinc-blende structure, 20 and 131, and 97 meV for the wurtzite structure, respectively, which are consistent with recent experimental results. It is proposed that there are two kinds of acceptor in wurtzite GaN. One kind is the general acceptor such as C, which substitutes N, which satisfies the effective-mass theory. The other kind of acceptor includes Mg, Zn, Cd, etc., the binding energy of these accepters is deviated from that given by the effective mass theory. In this report, wurtzite GaN is grown by the molecular-beam epitaxy method, and the photoluminescence spectra were measured. Three main peaks are assigned to the donor-acceptor transitions from two kinds of accepters. Some of the transitions were identified as coming from the cubic phase of GaN, which appears randomly within the predominantly hexagonal material. [S0163-1829(99)15915-0].

The Rashba spin-orbit splitting of a hydrogenic donor impurity in GaAs/GaAlAs quantum wells is investigated theoretically in the framework of effective-mass envelope function theory. The Rashba effect near the interface between GaAs and GaAlAs is assumed to be a linear relation with the distance from the quantum well side. We find that the splitting energy of the excited state is larger and less dependent on the position of the impurity than that of the ground state. Our results are useful for the application of Rashba spin-orbit coupling to photoelectric devices.

In the framework of effective-mass envelope function theory, the valence energy subbands and optical transitions in lateral superlattices (LSLs) have been calculated by the plane-wave expansion method. The effects of finite offset and valence band mixing are taken into account. The modulations of several types of lateral potential are also evaluated; they indicate that the out-of-phase modulation on either side of the wells is the strongest while the in-phase modulation is the weakest. The lateral modulation periods have a weak effect on the lowest hole energy levels. When one is making LSLs, the fabrication can be tailored to make the lateral modulation period fairly large, which is favourable for technological applications. Our calculations also show that the effect of the difference between the effective masses of holes in different materials on the valence subband structures is significant. Our theoretical results are in agreement with the available experimental data and have great significance as regards investigating and making low-dimensional semiconductor devices.

In this article, we give the electronic structure and optical transition matrix elements of coupled quantum dots (QDs) arranged as different cubic lattices: simple cubic (sc), body-centered cubic (bcc), and face-centered cubic (fcc) superlattices. The results indicate that electron and hole energies of bcc, sc, and fcc superlattices are the lowest, the highest, and the middle, respectively, for the same subband under the same QD density or under the same superlattice constant. For a fixed QD density, the confinement effects in sc, fcc, and bcc superlattices are the strongest, the middle, and the weakest, respectively. There are only one, two, and four confined energy bands, with energies lower than the potential barrier for sc, bcc, and fcc QD superlattices, respectively. The results have great significance for researching and making semiconductor quantum dot devices. (C) 1998 American Institute of Physics. [S0021-8979(98)02119-7]

The electronic structure of an InAs self-assembled quantum dot in the presence of a perpendicular magnetic field is investigated theoretically. The effect of finite offset, valence-band mixing, and strain are taken into account. The hole levels show strong anticrossings. The large strain and strong magnetic field decrease the effect of mixing between heavy hole and light hole. The hole energy levels have in general a weaker field dependence compared with the corresponding uncoupled levels.

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.

Photonic microcavity has modified photonic modes that have intense localized electric field, which can couple strongly with the embedded emission centers. In this work, we fabricated 2D photonic microcavities with Penrose quasicrystal pattern with 10-fold symmetry. Organic luminescence material tris(8-hydroxyquinoline) aluminum (Alq 3 ) was embedded into the microcavity and the angle resolved transmission (ART) and photoluminescence (ARPL) spectra of the microcavity were measured. The results showed that the normal Gaussian photoluminescence spectrum of Alq 3 has been strongly modified by the microcavity dispersion characteristic. In addition, omni-directional photonic band gap exists in the microcavity. The higher symmetry of Penrose quasicrystal pattern means that there was minimal difference in the directional dispersion characteristics.

The photoelectrical properties of multilayer WS₂ nanoflakes including field-effect, photosensitive and gas sensing are comprehensively and systematically studied. The transistors perform an n-type behavior with electron mobility of 12 cm(2)/Vs and exhibit high photosensitive characteristics with response time (τ) of20 ms, photo-responsivity (Rλ) of 5.7 A/W and external quantum efficiency (EQE) of 1118%. In addition, charge transfer can appear between the multilayer WS₂ nanoflakes and the physical-adsorbed gas molecules, greatly influencing the photoelectrical properties of our devices. The ethanol and NH₃ molecules can serve as electron donors to enhance the Rλ and EQE significantly. Under the NH3 atmosphere, the maximum Rλ and EQE can even reach 884 A/W and 1.7 × 10(5)%, respectively. This work demonstrates that multilayer WS₂ nanoflakes possess important potential for applications in field-effect transistors, highly sensitive photodetectors, and gas sensors, and it will open new way to develop two-dimensional (2D) WS₂-based optoelectronics.

Layered GaS nanosheets have been attracting increasing research interests due to their highly anisotropic structural, electrical, optical, and mechanical properties, which are useful for many applications. However, single-layer or few-layer GaS-based photodetectors have been rarely reported. Here a few-layer GaS two-terminal photodetector with a fast and stable response has been fabricated. It shows different photo-responses in various gas environments. A higher photo-response (64.43 A W(-1)) and external quantum efficiency (EQE) (12,621%) is obtained in ammonia (NH3) than in air or oxygen (O2). A theoretical investigation shows that the charge transfer between the adsorbed gas molecules and the photodetector leads to the different photo-responses.

A numerical analysis of an electron waveguide coupler based on two quantum wires coupled by a magnetically defined barrier is presented with the use of the scattering-matrix method. For different geometry parameters and magnetic fields, tunneling transmission spectrum is obtained as a function of the electron energy. Different from that of conventional electron waveguide couplers, the transmission spectrum of the magnetically coupled quantum wires does not have the symmetry with regard to those geometrically symmetrical ports, It was found that the magnetic field in the coupling region drastically enhances the coupling between the two quantum wires for one specific input port while it weakens the coupling for the other input port. The results can be well understood by the formation of the edge states in the magnetically defined barrier region. Thus, whether these edge states couple or decouple to the electronic propagation modes in the two quantum wires, strongly depend on the relative moving directions of electrons in the propagating mode in the input port and the edge states in the magnetic region. This leads to a big difference in transmission coefficients between two quantum wires when injecting electrons via different input ports. Two important coupler specifications, the directivity and uniformity, are calculated which show that the system we considered behaves as a good quantum directional coupler. (C) 1997 American Institute of Physics.

The electronic states and optical transition properties of silicon quantum-well layers embedded by SiO2 layers are studied by the empirical pseudopotential homojunction model. The energy bands, wave functions, and the optical transition matrix elements are obtained for layers of thickness from 1 to 6 nm, and three oriented directions (001), (110), and (111). It is found that for Si layers in the (001) direction the energy gap is pseudodirect, for these in the (111) direction the energy gap is indirect, while for those in the (110) direction the energy gap is pseudodirect or indirect for a thickness smaller or larger than 3 nm, respectively. The optical transition matrix elements are smaller than that of diner transition, and increase with decreasing layer thickness. When the thickness of a layer is smaller than 2 nm, the Si QW layers have larger transition matrix elements. It is caused by mixing of bulk X states with the Gamma(1) state. The calculated results are compared with experimental results.

The electronic states and optical transition properties of three semiconductor nanocrystallites, Si, GaAs, and ZnSe, are studied using the empirical pseudopotential homojunction model. The energy levels, wave functions, optical transition matrix elements, and lifetimes are obtained for quadratic prisms with widths from 11 to 27 A. It is found that the three kinds of prism have different quantum confinement properties. For Si prisms, the energy gaps vary with the equivalent diameter d as , in agreement with previous theoretical calculations. For the same d the energy gaps are slightly different for different shapes: large for the prism with large aspect ratio; small for the prism with small aspect ratio. The exponent of d depends on the boundary barrier height, i.e. the extent of penetration of the wave function into the vacuum. The wave function of the LUMO states consists mainly of bulk X states. The optical transition matrix elements are much smaller than those of direct transition, and increase with decreasing width. The corresponding lifetimes decrease from the millisecond range to the microsecond range, and the change is abrupt depending on the symmetry and composition of the wave function of the LUMO and HOMO states. For GaAs prisms, the energy gap is also pseudo-direct, but the optical transition matrix elements are larger than those of Si prisms by two orders of magnitude for the same width. For ZnSe prisms, the energy gap is always direct, and the optical transition matrix elements are comparable with those of direct energy gap bulk semiconductors. In some cases the symmetry of the HOMO state changes, resulting in an abrupt decrease of the transition matrix element. The calculated lifetimes of the Si prism and the positions of PL peaks are in agreement with experimental results for porous Si.

Within the framework of the single-band effective-mass envelope-function theory, the effect of electric field on the electronic structures of pyramidal quantum dot is investigated. Taking the Coulomb interaction between the heavy holes and electron into account, the quantum confined Stark shift of the exciton as functions of the strength and direction of applied electric field and the size of the quantum dot are obtained. An interesting asymmetry of Stark shifts around the zero field is found. (C) 1997 Elsevier Science Ltd.

The linear character of the polarization of the luminescence in porous Si is studied experimentally, and the corresponding luminescence characteristics in quantum wires are studied theoretically using a quantum cylindrical model in the framework of the effective-mass theory. From the experimental and theoretical results it is concluded that there is a stronger linear polarization parallel to the wire direction than there is perpendicular to the wire, and that it is connected with the valence band structure in quantum confinement in two directions. The theoretical photoluminescence spectra of the parallel and perpendicular polarization directions, and the degree of polarization as functions of the radius of the wire and the temperature are obtained for quantum wires and porous silicon. From the theory, we demonstrated that the degree of polarization decreases with increasing temperature and radius, and that this effect is more apparent for porous Si. The theoretical results are in good agreement with the experimental results for the InGaAs quantum wires, and in qualitative agreement with those for the porous silicon.

In the framework of effective mass envelope function theory, absorption coefficients are calculated for intraband (intersubband in the conduction band) optical transition in InAs/GaAs coupled quantum dots. In our calculation the microscpic distributon of the strain is taken into account. The absorption in coupled quantum dots is quite different from that of superlattices. In superlattices, the absorption does not exist when the electric vector of light is parallel to the superlattice plane (perpendicular incident). This introduces somewhat of a difficulty in fabricating the infrared detector. In quantum dots, the absorption exists when light incident along any direction, which may be good for fabricating infrared detectors.

The electronic states and optical transition properties of three semiconductor wires Si, GaAs, and ZnSe are studied by the empirical pseudopotential homojunction model. The energy levels, wave functions, optical transition matrix elements, and lifetimes are obtained for wires of square cross section with width from 2 to 5 ($\sqrt{2}$a/2), where a is the lattice constant. It is found that these three kinds of wires have different quantum confinement properties. For Si wires, the energy gap is pseudodirect, and the wave function of the electronic ground state consists mainly of four bulk \ensuremath{\Delta} states. The optical transition matrix elements are much smaller than that of a direct transition, and increase with decreasing wire width. Where the width of wire is 7.7 \AA{}, the Si wire changes from an indirect energy gap to a direct energy gap due to mixing of the bulk ${\mathrm{\ensuremath{\Gamma}}}_{15}$ state. For GaAs wires, the energy gap is also pseudodirect in the width range considered, but the optical transition matrix elements are larger than those of Si wires by two orders of magnitude for the same width. However, there is no transfer to a direct energy gap as the wire width decreases. For ZnSe wires, the energy gap is always direct, and the optical transition matrix elements are comparable to those of the direct energy gap bulk semiconductors. They decrease with decreasing wire width due to mixing of the bulk ${\mathrm{\ensuremath{\Gamma}}}_{1}$ state with other states. All quantum confinement properties are discussed and explained by our theoretical model and the semiconductor energy band structures derived. The calculated lifetimes of the Si wire, and the positions of photoluminescence peaks, are in good agreement with experimental results.

In this paper, we propose the periodic boundary condition which can be applied to a variety of semiconductor nanostructures to overcome the difficulty of solving Schrodinger equation under the natural boundary condition. When the barrier width is large enough, the average of the maximum and minimum of energy band under the periodic boundary condition is very close to the energy level obtained under the natural boundary condition. As an example, we take the GaAs/Ga1-xAlxAs system. If the width of the Ga1-xAlxAs barrier is 200 A, the average of the maximum and minimum of energy band of the GaAs/Ga1-xAlxAs superlattices is very close to the energy level of the GaAs/Ga1-xAlxAs quantum wells (QWs). We give the electronic structure effective mass calculation of T-shaped quantum wires (T-QWRs) under the periodic boundary condition. The lateral confinement energies E1D-2D of electrons and holes, the energy difference between T-QWRs and QWs, are precisely determined.

A numerical analysis of a quantum directional coupler based on Π-shaped electron waveguides is presented with use of the scattering-matrix method. After the optimization of the device parameters, uniform output for the two output ports and high directivity are obtained within a wide range of the electron momenta. The electron transfer in the device is found more efficient than that in the previously proposed structures. The study of the shape-dependence of transmission for the device shows that the device structure with smooth boundaries exhibits a much better performance.

The exciton states in isolated and semi-isolated quantum wires are studied. It is found that the image charges have a large effect on the effective Coulomb potential in wires. For the isolated wire the effective potential approaches the Coulomb potential in vacuum at large z distance. For the semi-isolated wire the effective potential is intermediate between the Coulomb potential in vacuum and the screened Coulomb potential at large distance. The exciton binding energy in the isolated wire is about ten times larger than that in the quantum well, and that in the semi-isolated wire is also intermediate between those in the isolated wire and in the quantum well. When the lateral width increases the binding energy decreases further, and approaches that in the quantum well. The real valence-band structure is taken into account, the exciton wave functions of the ground state in the zero-order approximation are given, and the reduced mass is calculated. The effect of the coupling between the ground and excited states are considered by the degenerate perturbation method, and it is found the coupling effect is small compared to the binding energy.

The structural and electronic properties of MoS2/MoSe2 bilayers are calculated using first-principles methods. It is found that the interlayer van der Waals interaction is not strong enough to form a lattice-matched coherent heterostructure. Instead, a nanometer-scale Moiré pattern structure will be formed. By analyzing the electronic structures of different stacking configurations, we predict that the valence-band maximum (VBM) state will come from the Γ point due to interlayer electronic coupling. This is confirmed by a direct calculation of a Moiré pattern supercell containing 6630 atoms using the linear scaling three-dimensional fragment method. The VBM state is found to be strongly localized, while the conduction band minimum (CBM) state is only weakly localized, and it comes from the MoS2 layer at the K point. We predict such wave function localization can be a general feature for many two-dimensional (2D) van der Waals heterostructures and can have major impacts on the carrier mobility and other electronic and optical properties.

In the framework of effective-mass envelope-function theory, the optical transitions of InAs/GaAs strained coupled quantum dots grown on GaAs (100) oriented substrates are studied. At the Gamma point, the electron and hole energy levels, the distribution of electron and hole wave functions along the growth and parallel directions, the optical transition-matrix elements, the exciton states, and absorption spectra are calculated. In calculations, the effects due to the different effective masses of electrons and holes in different materials are included. Our theoretical results are in good agreement with the available experimental data.

The electronic structures of quantum spheres and quantum wires are studied in the framework of the effective-mass theory. The spin-orbital coupling (SOC) effect is taken into account. On the basis of the zero SOC limit and strong SOC limit the hole quantum energy levels as functions of SOC parameter λ are obtained. There is a fan region in which the ground and low-lying excited states approach those in the strong SOC limit as λ increases. Besides, some theoretical results on the corrugated superlattices (CSL) are given.

A theoretical investigation of ballistic electron transport in a quantum wire with soft wall confinement is presented. A general method of the electron transmission calculation is proposed for structures with complicated geometries. The effects of the lateral guiding potential on ballistic transport are investigated using three soft wall confinement models and the results are compared with those obtained from the hard wall confinement approximation. It is shown that the calculated transmission coefficients are notably dependent on the lateral confining potential especially when the incident electron energy is larger than the energy of the second transverse mode. It is found that the transmission profile obtained from soft wall confinement models exhibits simpler resonance structures than that obtained from the hard wall confinement approximation. Our results suggest that only in the single-channel regime the hard wall confinement approximation can give reasonable results.

The dielectric response of a modulated three-dimensional electron system composed of a periodic array of quantum wells with weak coupling and strong coupling are studied, and the dispersions of the collective excitations and the single particle excitations as functions of wave vectors are given. It is found that for the nearly isolated multiple-quantum-well case with several subbands occupation, there is a three-dimensional-like plasmon when q(z)=0 (q(z) is the wave-vector component in the superlattice axis). There also exist intersubband collective excitations in addition to one intra-subband mode when q(z) not equal 0. The intra-subband mode has a linear dispersion relation with q(//) (the wave-vector component perpendicular to the superlattice axis) when q(//) is small. The inter-subband modes cover wider ranges in q(//) with increasing values of q(z). The energies of inter-subband collective excitations are close by the corresponding inter-subband single-particle excitation spectra. The collective excitation dispersions show obvious anisotropy in the 2D quantum limit. The calculated results agree with the experiment. The coupling between quantum wells affects markedly both the collective excitations and the single particle excitations spectra. The system shows gradually a near-three-dimensional electron gas character with increasing coupling. Copyright (C) 1996 Published by Elsevier Science Ltd

A transfer matrix approach is presented for the study of electron conduction in an arbitrarily shaped cavity structure embedded in a quantum wire. Using the boundary conditions for wave functions, the transfer matrix at an interface with a discontinuous potential boundary is obtained for the first time. The total transfer matrix is calculated by multiplication of the transfer matrix for each segment of the structure as well as numerical integration of coupled second-order differential equations. The proposed method is applied to the evaluation of the conductance and the electron probability density in several typical cavity structures. The effect of the geometrical features on the electron transmission is discussed in detail. In the numerical calculations, the method is found to be more efficient than most of the other methods in the literature and the results are found to be in excellent agreement with those obtained by the recursive Green's function method.

CHINESE ACAD SCI, INST SEMICOND, NATL LAB SUPERLATTICES & MICROSTRUCT, BEIJING 100083, PEOPLES R CHINA; HEBEI TEACHERS UNIV, DEPT PHYS, SHIJIAZHUANG 050016, PEOPLES R CHINA

The electronic energy bands of (ZnSe${)}_{\mathit{m}}$(CdSe${)}_{1}$ and (ZnSe${)}_{\mathit{m}\mathrm{\ensuremath{-}}1}$(${\mathrm{Cd}}_{0.5}$${\mathrm{Zn}}_{0.5}$Se${)}_{2}$ (m=2,3) superlattices are calculated with the empirical nonlocal pseudopotential method taking into account the strain effect. The energy gaps, effective masses along different directions, the splitting of heavy- and light-hole bands, and spin-orbit splitting, etc. are obtained. Assuming that the (ZnSe${)}_{2}$(CdSe${)}_{1}$ and (ZnSe${)}_{3}$(CdSe${)}_{1}$ superlattices in the corresponding [(ZnSe${)}_{\mathit{m}}$(CdSe${)}_{\mathit{n}}$${]}_{\mathit{N}}$-ZnSe (m=2 or 3, n=1) multiple quantum wells as a whole are one kind of potential-well materials, we calculated the quantum energy levels of the electron and the heavy hole, and the exciton binding energies as functions of period number N of the superlattice. The variations of energy gaps of the two superlattices with temperature are calculated. Taking into account the confined energy in the quantum well and the exciton binding energy, the energy positions of exciton peaks are compared with the luminescence experiments of the multiple quantum wells. The variations with temperature are in good agreement, and the discrepancies between the calculated results and the experimental data are suggested as being due to the interface alloy formation.

The electronic structures of GaAs/Ga1-xAlxAs quantum wires (corrugated superlattices) grown on (311)-oriented substrates are studied in the framework of the effective-mass envelope-function method. The electron and hole subband structure and optical transition matrix elements are calculated. When x=1, the results are compared with experiments, and it is found that the direct transition becomes an indirect transition as the widths of well and barrier become smaller.

A theoretical model for the electronic structure of porous Si is presented. Three geometries of porous Si (wire with square cross section, pore with square cross section, and pore with circular cross section) along both the [001] and [110] directions are considered. It is found that the confinement geometry affects decisively the ordering of conduction-band states. Due to the quantum confinement effect, there is a mixing between the bulk X and GAMMA states, resulting in finite optical transition matrix elements, but smaller than the usual direct transition matrix elements by a factor of 10(-3). We found that the strengths of optical transitions are sensitive to the geometry of the structure. For (001) porous Si the structure with circular pores has much stronger optical transitions compared to the other two structures and it may play an important role in the observed luminescence. For this structure the energy difference between the direct and the indirect conduction-band minima is very small. Thus it is possible to observe photoluminescence from the indirect minimum at room temperature. For (110) porous Si of similar size of cross section the energy gap is smaller than that of (001) porous Si. The optical transitions for all three structures of (110) porous Si tend to be much stronger along the axis than perpendicular to the axis.

For large size- and chemical-mismatched isovalent semiconductor alloys, such as N and Bi substitution on As sites in GaAs, isovalent defect levels or defect bands are introduced. The evolution of the defect states as a function of the alloy concentration is usually described by the popular phenomenological band anticrossing (BAC) model. Using first-principles band-structure calculations we show that at the impurity limit the N- (Bi)-induced impurity level is above (below) the conduction- (valence-) band edge of GaAs. These trends reverse at high concentration, i.e., the conduction-band edge of ${\text{GaAs}}_{1\ensuremath{-}x}{\text{N}}_{x}$ becomes an N-derived state and the valence-band edge of ${\text{GaAs}}_{1\ensuremath{-}x}{\text{Bi}}_{x}$ becomes a Bi-derived state, as expected from their band characters. We show that this band crossing phenomenon cannot be described by the popular BAC model but can be naturally explained by a simple band broadening picture.

We present a new empirical pseudopotential (EPM) calculation approach to simulate the million atom nanostructured semiconductor devices under potential bias using the periodic boundary conditions. To treat the non-equilibrium condition, instead of directly calculating the scattering states from the source and drain, we calculate the stationary states by the linear combination of bulk band method and then decompose the stationary wave function into source and drain injecting scattering states according to an approximated top of the barrier splitting (TBS) scheme based on physical insight of ballistic and tunneling transport. The decomposed electronic scattering states are then occupied according to the source/drain Fermi-Levels to yield the occupied electron density which is then used to solve the potential, forming a self-consistent loop. The TBS is tested in an one-dimensional effective mass model by comparing with the direct scattering state calculation results. It is also tested in a three-dimensional 22 nm double gate ultra-thin-body field-effect transistor study, by comparing the TBS-EPM result with the non-equilibrium Green's function tight-binding result. We expected the TBS scheme will work whenever the potential in the barrier region is smoother than the wave function oscillations and if it does not have local minimum, thus there is no multiple scattering as in a resonant tunneling diode, and when a three-dimensional problem can be represented as a quasi-one-dimensional problem, e.g., in a variable separation approximation. Using our approach, a million atom non-equilibrium nanostructure device can be simulated with EPM on a single processor computer.

A one-dimensional quantum waveguide theory for mesoscopic structures is proposed, and the boundary conditions of the wave functions at an intersection are given. The Aharonov-Bohm effect is quantitatively discussed with use of this theory, and the reflection, transmission amplitudes, etc., are given as functions of the magnetic flux, the arm lengths, and the wave vector. It is found that the oscillating current consists of a significant component of the second harmonic. This theory is also applied to investigate quantum-interference devices. The results on the Aharonov-Bohm effect and the quantum-interference devices are found to be in agreement with previous theoretical results.

The hole effective-mass Hamiltonian for the semiconductors of wurtzite structure is established, and the effective-mass parameters of GaN and AlxGa1-xN are given. Besides the asymmetry in the z and x, y directions, the linear term of the momentum operator in the Hamiltonian is essential in determining the valence band structure, which is different from that of the zinc-blende structure. The binding energies of acceptor states are calculated by solving strictly the effective-mass equations. The binding energies of donor and acceptor for wurtzite GaN are 20 and 131, 97 meV, respectively, which are inconsistent with the recent experimental results. It is proposed that there are two kinds of acceptors in wurtzite GaN. One kind is the general acceptor such as C, substituting N, which satisfies the effective-mass theory, and the other includes Mg, Zn, Cd etc., the binding energy of which deviates from that given by the effective-mass theory. Experimentally, wurtzite GaN was grown by the MBE method, and the PL spectra were measured. Three main peaks are assigned to the DA transitions from the two kinds of acceptor. Some of the transitions were identified as coming from the cubic phase of GaN, which appears randomly within the predominantly hexagonal material. The binding energy of acceptor in ALN is about 239, 158 meV, that in AlxGa1-xN alloys (x approximate to 0.2) is 147, 111 meV, close to that in GaN. (C) 2000 Published by Elsevier Science S.A. All rights reserved.

The intrinsic large electronegativity of O 2p character of the valence-band maximum (VBM) of ZnO renders it extremely difficult to be doped p type. We show from density functional calculation that such VBM characteristic can be altered by compensated donor-acceptor pairs, thus improve the p-type dopability. By incorporating (Ti+C) or (Zr+C) into ZnO simultaneously, a fully occupied impurity band that has the C 2p character is created above the VBM of host ZnO. Subsequent doping by N in ZnO: (Ti+C) and ZnO: (Zr+C) lead to the acceptor ionization energies of 0.18 and 0.13 eV, respectively, which is about 200 meV lower than it is in pure ZnO.

Using first-principles electronic structure calculations we find that the titanium vacancy and divacancy may be responsible for the unexpected ferromagnetism in undoped anatase TiO2. An isolated titanium vacancy produces a magnetic moment of 3.5 mu(B), and an isolated titanium divacancy produces a magnetic moment of 2.0 mu(B). The origin of the collective magnetic moments is the holes introduced by the titanium vacancy or divacancy in the narrow nonbonding oxygen 2p(pi) band. At the center of the divacancy, an O-2 dimer forms during the relaxation, which lowers the total energy of the system and leads to the decrease in the total magnetic moment due to a hole compensation mechanism. For both the two native defects, the ferromagnetic state is more stable than the antiferromagnetic state.

To improve the photoelectrochemical activity of TiO2 for hydrogen production through water splitting, the band edges of TiO2 should be tailored to match with visible light absorption and the hydrogen or oxygen production levels. By analyzing the band structure of TiO2 and the chemical potentials of the dopants, we propose that the band edges of TiO2 can be modified by passivated codopants such as (Mo+C) to shift the valence band edge up significantly, while leaving the conduction band edge almost unchanged, thus satisfying the stringent requirements. The design principle for the band-edge modification should be applicable to other wide-band-gap semiconductors.

An effective-mass formulation for superlattices grown on (11N)-oriented substrates is given. It is found that, for GaAs/AlxGa1-xAs superlattices, the hole subband structure and related properties are sensitive to the orientation because of the large anisotropy of the valence band. The energy-level positions for the heavy hole and the optical transition matrix elements for the light hole apparently change with orientation. The heavy- and light-hole energy levels at k parallel-to = 0 can be calculated separately by taking the classical effective mass in the growth direction. Under a uniaxial stress along the growth direction, the energy levels of the heavy and light holes shift down and up, respectively; at a critical stress, the first heavy- and light-hole energy levels cross over. The energy shifts caused by the uniaxial stress are largest for the (111) case and smallest for the (001) case. The optical transition matrix elements change substantially after the crossover of the first heavy- and light-hole energy has occurred.

The origin of ferromagnetism in d;{0} semiconductors is studied using first-principles methods with ZnO as a prototype material. We show that the presence of spontaneous magnetization in nitrides and oxides with sufficient holes is an intrinsic property of these first-row d;{0} semiconductors and can be attributed to the localized nature of the 2p states of O and N. We find that acceptor doping, especially doping at the anion site, can enhance the ferromagnetism with much smaller threshold hole concentrations. The quantum confinement effect also reduces the critical hole concentration to induce ferromagnetism in ZnO nanowires. The characteristic nonmonotonic spin couplings in these systems are explained in terms of the band coupling model.

The Mg-Ga acceptor energy levels in GaN and random Al8In4Ga20N32 quaternary alloys are calculated using the first-principles band-structure method. We show that due to wave function localization, the MgGa acceptor energy level in the alloy is significantly lower than that of GaN, although the two materials have nearly identical band gaps. Our study demonstrates that forming AlxInyGa1-x-yN quaternary alloys can be a useful approach to lower acceptor ionization energy in the nitrides and thus provides an approach to overcome the p-type doping difficulty in the nitride system.

Doping difficulty in semiconductor nanocrystals has been observed and its origin is currently under debate. It is not clear whether this phenomenon is energetic or depends on the growth kinetics. Using first-principles method, we show that the transition energies and defect formation energies of the donor and acceptor defects always increase as the quantum dot sizes decrease. However, for isovalent impurities, the changes of the defect formation energies are rather small. The origin of the calculated trends is explained using simple band-energy-level models.

Etude des proprietes optiques et electroniques des super-reseaux a courte periode, dans un modele empirique de la liaison forte qui inclue les interactions de seconds voisins. Les niveaux energetiques electroniques de types-Γ et X sont obtenus en fonction du nombre de monocouches de GaAs, du champ electrique applique, et du vecteur d'onde parallele. La transition continue Γ→X calculee est en bon accord avec l'observation experimentale. On examine egalement les super-reseaux a periode courte dont la croissance est obtenue dans la direction [111]. Calcul des permitivites dielectriques sur toute la gamme d'energie, en utilisant une methode empirique developpee recemment pour obtenir les elements de matrice optiques

The electronic structure, Zeeman splitting, and g factor of Mn-doped CdS nanowires are studied using the k center dot p method and the mean field model. It is found that the Zeeman splittings of the hole ground states can be highly anisotropic, and so can their g factors. The hole ground states vary a lot with the radius. For thin wire, g(z) (g factor when B is along the z direction or the wire direction) is a little smaller than g(x). For thick wire, g(z) is mcuh larger than g(x) at small magnetic field, and the anisotropic factor g(z)/g(x) decreases as B increases. A small transverse electric field can change the Zeeman splitting dramatically, so tune the g(x) from nearly 0 to 70, in thick wire. The anisotropic factor decreases rapidly as the electric field increases. On the other hand, the Zeeman splittings of the electron ground states are always isotropic.

Using first-principles methods, we have systematically calculated the defect formation energies and transition energy levels of group-III and group-V impurities doped in H passivated Si quantum dots (QDs) as functions of the QD size. The general chemical trends found in the QDs are similar to that found in bulk Si. We show that defect formation energy and transition energy level increase when the size of the QD decreases; thus, doping in small Si QDs becomes more difficult. ${\mathrm{B}}_{\mathrm{Si}}$ has the lowest acceptor transition energy level, and it is more stable near the surface than at the center of the H passivated Si QD. On the other hand, ${\mathrm{P}}_{\mathrm{Si}}$ has the smallest donor ionization energy, and it prefers to stay at the interior of the H passivated Si QD. We explained the general chemical trends and the dependence on the QD size in terms of the atomic chemical potentials and quantum confinement effects.

Based on the effective-mass model and the mean-field approximation, we investigate the energy levels of the electron and hole states of the Mn-doped ZnO quantum wires (x=0.0018) in the presence of the external magnetic field. It is found that either twofold degenerated electron or fourfold degenerated hole states split in the field. The splitting energy is about 100 times larger than those of undoped cases. There is a dark exciton effect when the radius R is smaller than 16.6 nm, and it is independent of the effective doped Mn concentration. The lowest state transitions split into six Zeeman components in the magnetic field, four sigma(+/-) and two pi polarized Zeeman components, their splittings depend on the Mn-doped concentration, and the order of pi and sigma(+/-) polarized Zeeman components is reversed for thin quantum wires (R < 2.3 nm) due to the quantum confinement effect.