Dipole matrix elements of semiconductor intersubband quantum structures

A method for determining the dipole matrix element for an intersubband optical transition in multi-layered semiconductor quantum heterostructures is presented. The single-band effective-mass Schrödinger equation is solved by employing the argument principle method (APM) to extract the bound (B) and quasibound (QB) eigenenergies of the quantum heterostructure. The major types of optical transitions involving bound and QB states are defined and the corresponding dipole matrix elements are calculated for each type. The method presented incorporates the energy-dependent effective mass of electrons arising from conduction-band nonparabolicity. The performance and the accuracy of the method are evaluated for an asymmetric Fabry–Perot electron wave interference filter. The physical dimensions of the filter are varied to show their effect on the dipole matrix elements. Results with and without nonparabolic effects are presented and compared. Dipole matrix elements are also calculated for the filter with an applied electric field bias. In this case the eigenstate wavefunctions can be expanded as linear combinations of Airy and complementary Airy functions. In addition, results from the present method are compared to a Kronig–Penney and a multi-band model. The dipole matrix element values calculated by the present method are shown to be in excellent agreement with the values obtained from these models. Further, the present model is numerically efficient and easily implemented.     

Quasibound states in semiconductor quantum well structures

We present a study on quasibound states in multiple quantum well structures using a finite element model (FEM). The FEM is implemented for solving the effective mass Schrödinger equation in arbitrary layered semiconductor nanostructures with an arbitrary applied potential. The model also includes nonparabolicity effects by using an energy dependent effective mass, where the resulting nonlinear eigenvalue problem was solved using an iterative approach. We focus on quasibound/continuum states above the barrier potential and show that such states can be determined using cyclic boundary conditions. This new method enables the determination of both bound and quasibound states simultaneously, making it more efficient than other methods where different boundary conditions have to be used in extracting the relevant states. Furthermore, the new method lifted the problem of quasibound state divergence commonly seen with many other methods of calculation. Hence enabling accurate determination of dipole matrix elements involving both bound and quasibound states. Such calculations are vital in the design of intersubband optoelectronic devices and reveal the interesting properties of quasibound states above the potential barriers.     

Quasibound states in the continuum in a two channel quantum wire with an adatom

We report the prediction of quasibound states (resonant states with very long lifetimes) that occur in the eigenvalue continuum of propagating states for certain systems in which the continuum is formed by two overlapping energy bands. We illustrate this effect using a quantum wire system with two channels and an attached adatom. When the energy bands of the two channels overlap, a would-be bound state that lays just below the upper energy band is slightly destabilized by the lower energy band and thereby becomes a resonant state with a very long lifetime (a second such state lays above the lower energy band). Unlike the bound states in continuum predicted by von Neumann and Wigner, these states occur for a wide region of parameter space.     

Lifetime analysis of quasibound states in coupled quantum wells

A simple time-dependent model is presented to investigate lifetimes of the quasibound states in coupled quantum wells (CQWs). The transfer matrix approach is employed to discretize the conduction-band profile of the heterostructure and form a dispersion equation whose zeros correspond to the complex eigenenergies. Both the bound and quasibound states are extracted numerically in the complex plane by Newton's method. The lower and higher well subbands are found to have negative and positive energy shift, respectively, as following the no level crossing theorem. Besides, the decay rate of the quasibound state is approximately proportional to the absolute energy shift. The quasibound states, which have larger energy shift, have shorter lifetime and decay more quickly. Furthermore, the differences in lifetime between the quasibound states in CQWs can be easily realized as all the wave functions are specially adjusted to form the relative probability density distributions.     

Fano resonance in graphene anti-dot and periodic graphene anti-dot arrays

We study the electron transport properties of graphene anti-dot and periodic graphene anti-dot arrays using the nonequilibrium Green?s function method and Landauer–Büttiker formula. Fano resonant peaks are observed in the vicinity of Fermi energy, because discrete states coexist with continuum energy states. These peaks move closer to Fermi energy with increasing the width of anti-dots, but move away from the Fermi energy with increasing the length of anti-dots. When N periodic anti-dots exist in the longitude direction, a rapid fluctuation appears in the conductance with varying resonance peaks, which is mainly from the local resonances created by quasibound state. When P periodic anti-dots exist in the transverse direction, P-fold resonant splitting peaks are observed around the Fermi energy, owing to the symmetric and antisymmetric superposition of quasibound states.     

Polarization effects and energy band diagram in AlGaN/GaN heterostructure

We report on a classical approach used to calculate energy band diagrams of AlGaN/GaN heterostructures. We were able to calculate the band diagram and carrier concentrations by this method also when the external bias was applied on the structure. The potential on the Schottky barrier side of the structure is defined more exactly than in a self-consistent solution of Poisson and Schrödinger equations. Dependence of the band profile and the carrier concentration of the two-dimensional gas on the piezoelectric charge can also be calculated by this approach.     

Quantum reflection pole method for determination of quasibound states in semiconductor heterostructures

The quantum reflection pole method (QRPM) is introduced for determining quasibound state eigenenergies and their lifetimes in symmetric, asymmetric, biased, and unbiased quantum heterostructures. In the QRPM the single-band effective-mass Schrödinger equation is solved without using complex arithmetic. Calculations are much simpler to perform than with previous methods. Further, results are found to be in excellent agreement with other rigorous techniques.     

Final-state effects in the excitation spectra of deep impurities in semiconductors

The excitation spectra of deep impurities have usually been interpreted in terms of transitions to continuum states having the same energy distribution and Bloch-like character as the perfect-crystal band states. Here we provide theoretical analysis and experimental evidence showing that deep-level spectra may in fact be dominated by bound and quasibound final states induced by the strong short-range impurity potentials.     

Electron-hole generations: a numerical approach to interacting fermion systems

A new approach, motivated by Fock space localization, for constructing a reduced many-particle Hilbert space is proposed and tested. The self-consistent Hartree-Fock approach is used to obtain a single-electron basis from which the many-particle Hilbert space is constructed. For a given size of the truncated many particle Hilbert space, only states with the lowest number of particle-hole excitations are retained and exactly diagonalized. This method is shown to be more accurate than previous truncation methods, while there is no additional computational complexity.     

Finite Space Complete Basis Method: Precision Computation of High-Resolution Spectrum near Ionization Threshold

A new method is proposed to describe quantum dynamical processes in finite space by using of a set of discretized complete bases. In this method, the finite space complete basis is obtained by solving the self-consistent field equation with reflecting boundary conditions. Hence, both negative and positive orbital energies can be obtained. Such method can be used in systems which involve dynamics only in the reaction zone, i.e., in a finite space. To illustrate the validity of the method, we present two examples: theoretical calculation of the high excited states spectra including the continuum of sodium and barium.     

Electron Conductance and Lifetimes in a Ballistic Electron Waveguide

Ballistic electron waveguides are open quantum systems that can be formed at very low temperatures at a GaAs/AlGaAs interface. Dissipation due to electron–phonon and electron–electron interactions in these systems is negligible. Although the electrons only interact with the walls of the waveguide, they can have a complicated spectrum including both positive energy bound states and quasibound states which appear as complex energy poles of the scattering S-matrix or energy Green's function. The quasibound states can give rise to zeros in the waveguide conductance as the energy of the electrons is varied. The width of the conduction zeros is determined by the lifetimes of the quasibound states. The complex energy spectrum associated with the quasibound states also governs the survival probability of electrons placed in the waveguide cavities.     

Quasibound states in graphene quantum-dot nanostructures generated by concentric potential barrier rings

We study the quasibound states in a graphene quantum-dot structure generated by the single-, double-, and triple-barrier electrostatic potentials. It is shown that the strongest quasibound states are mainly determined by the innermost barrier. Specifically, the positions of the quasibound states are determined by the barrier height, the number of the quasibound states is determined by the quantum-dot radius and the angular momentum, and the localization degree of the quasibound states is influenced by the width of the innermost barrier, as well as the outside barriers. Furthermore, according to the study on the double- and triple-barrier quantum dots, we find that an effective way to generate more quasibound states with even larger energy level spacings is to design a quantum dot defined by many concentric barriers with larger barrier-height differences. Last, we extend our results into the quantum dot of many barriers, which gives a complete picture about the formation of the quasibound states in the kind of graphene quantum dot created by many concentric potential barrier rings.     

Magnetic Manipulation of Massless Dirac Fermions in Graphene Quantum Dot

We have theoretically analyzed the quasibound states in a graphene quantum dot (GQD) with a magnetic flux Φ in the centre. It is shown that the two-fold time reversal degeneracy is broken and the quasibound states of GQD with positive/negative angular momentum shifted upwards /downwards with increasing the magnetic flux. The variation of the quasibound energy depends linearly on the magnetic flux, which is quite different from theparabolic relationship for Schrödinger electrons. The GQD's quasibound states spectrum shows an obvious Aharonov-Bohm (AB) oscillations with the magnetic flux. It is also shown that the quasibound state with energy equal to the barrier height becomes a bound state completely confined in GQD.     

Semiconductor intersubband laser/detector performance optimization using a simulated annealing algorithm

A numerical method for global optimization of semiconductor intersubband laser/detector performance parameters is presented. The single-band effective-mass Schroedinger equation is solved by employing the argument principle method (APM) to extract both the bound (B) and quasibound (QB) eigen-energies of the quantum heterostructure. APM is combined with a simulated annealing (SA) algorithm to determine a set of device design parameters such as potential barrier height V_i, layer thickness d_i, applied biasV_Bias , for which the intersubband device performance is within a predetermined convergence criterion. The method presented incorporates the energy-dependent effective mass of electrons in nonparabolic conduction bands. The performance of the method is evaluated for the design of an asymmetric Fabry–Perot electron-wave interference filter (laser structure) and a dual-band quantum well infrared photodetector (QWIP). Results with and without nonparabolic effects are presented. In addition, results from the present method are compared to results obtained via the optimization technique based on super-symmetric quantum mechanics (SUSYQM) for the case of an optically-pumped quantum cascade (QC) laser. The present method is shown to improve the device performance beyond that obtained via SUSYQM optimization. Further, the present model can handle many optimization parameters and can incorporate fabrication constraints to achieve physically realizable devices.     

A self-consistent TB-LMTO-augmented space recursion method for disordered binary alloys

We developed a complete self-consistent TB-LMTO-Augmented space recursion (ASR) method for calculating configurational average properties of substitutionally disordered binary alloys. We applied our method to fcc based Cu-Ni, Ag-Pd for different concentrations of constituent elements and body-centered cubic based ferromagnetic Fe-V (50-50) alloy. For this systems we investigated the convergence of total energy and l-dependent potential parameters, charges, magnetic moment, energy moments of density of states with the number of iterations. Our results show good agreement with the existing calculations and also with the experimental results where it is available. The Madelung energy correction due to the charge transfer has also been included by the method developed by Ruban et al.     

INVESTIGATIONS OF ELECTRONIC STATES OF SEMICONDUCTOR SURFACE AND INTERFACE BY THE CHARGE SELF-CONSISTENT EXTENDED HÜCKEL METHOD

In the present work the group III-metal chemisorptions on both elementary and compound semiconductor surfaces are studied by the cluster model and the charge self-consistent extended Hukel method. Through the calculations,information about the adsorbed sites, charge transfers and the Local densities of states could be obtained.Since the electonic states of the chemisorptions are local, the rusult obtained even by small chusters are in reasonable agreement with those by experiment.     

AI在GaAs(110)面上的吸附

用电荷自洽的EHMO方法研究了Al在GaAs(110)面上的吸附问题。比较了两种吸附构型,从能量极小的观点定出了稳定的吸附应为Al取代表面Ga原子,使Ga落在表面As的悬挂键上。还计算了电荷转移、成键情况和状态密度。 关键词：     

Computational screening of vdWs heterostructures of BSe with MoSe2 and WSe2 as sustainable hydrogen production materials

Recently, fabricating type-II vertical van der Waals (vdWs) heterostructure is a promising material for hydrogen production. The absorption capability, charge density distributions, band alignments and electronic properties of the monolayers and heterostructures are systematically investigated using computational studies. Using ab initio molecular dynamics, binding energy and phonon calculations, the stability of the heterostructures are verified. Both heterostructures are type-II materials, which can increase the separation of charge carriers. Moreover, the charge density difference and the potential drop across the interface of MSe₂/BSe creates a high built-in electric field that can prevent the recombination of charge carriers. We found that the visible-light optical properties of both heterostructures are much enhanced with suitable bandgap energy for water splitting. The band alignment suggests that the heterostructures straddle water redox potentials in acid solutions (0 < pH < 7). Our study predicted that MSe₂/BSe vdW heterostructures have great potential for photocatalytic hydrogen production.