PREDICTION OF THE GIBBS ENERGY OF ION TRANSFER ACROSS THE WATER NITROBENZENE INTERFACE USING 3 NEW TOPOLOGICAL INDEXES

Correlation analysis of the standard Gibbs energy for a series of tetraalkylammonium ions, protonated substituted ethylenediamine derivatives and protonated aromatic amine derivatives using three new topological indices Ax1, Ax2 and Ax has been studied. T

The effects of oxygen partial pressure on the optical absorption edge and the UV emission energy of ZnO films

The optical absorption edge and ultraviolet (UV) emission energy of ZnO films deposited by direct current (DC) reactive magnetron sputtering at room temperature have been investigated. With the oxygen ratio increasing, the structure of films changes from zinc and zinc oxide coexisting phase to single-phase ZnO and finally to the highly (002) orientation. Both the grain size and the stress of ZnO film vary with the oxygen partial pressure. Upon increasing the oxygen partial pressure in the growing ambient, the visible emission in the room-temperature photoluminescence spectra was suppressed without sacrificing the band-edge emission intensity in the ultraviolet region. The peaks of photoluminescence spectra were located at 3.06---3.15 eV. From optical transmittance spectra of ZnO films, the optical band gap edge was observed to shift towards shorter wavelength with the increase of oxygen partial pressure.

A lattice dynamical treatment for the total potential energy of single-walled carbon nanotubes and its applications: relaxed equilibrium structure, elastic properties, and vibrational modes of ultra-narrow tubes

In this paper, we propose a lattice dynamic treatment for the total potential energy of single-walled carbon nanotubes (SWCNTs) which is, apart from a parameter for the nonlinear effects, extracted from the vibrational energy of the planar graphene sheet. The energetics, elasticity and lattice dynamics are treated in terms of the same set of force constants, independently of the tube structures. Based upon this proposal, we have investigated systematically the relaxed lattice configuration for narrow SWCNTs, the strain energy, the Young's modulus and Poisson ratio, and the lattice vibrational properties with respect to the relaxed equilibrium tubule structure. Our calculated results for various physical quantities are nicely in consistency with existing experimental measurements. In particular, we verified that the relaxation effect makes the bond length longer and the frequencies of various optical vibrational modes softer. Our calculation provides evidence that the Young's modulus of an armchair tube exceeds that of the planar graphene sheet, and that the large diameter limits of the Young's modulus and Poisson ratio are in agreement with the experimental values of graphite; the calculated radial breathing modes for ultra-narrow tubes with diameters ranging between 2 and 5 angstrom coincide with the experimental results and the existing ab initio calculations with satisfaction. For narrow tubes with a diameter of 20 angstrom, the calculated frequencies of optical modes in the tubule's tangential plane, as well as those of radial breathing modes, are also in good agreement with the experimental measurements. In addition, our calculation shows that various physical quantities of relaxed SWCNTs can actually be expanded in terms of the chiral angle defined for the corresponding ideal SWCNTs.

Excitonic energy of vertically stacked self-assmbled InAs quantum dots

We have studied the exciton states in vertically stacked self-assembled quantum disks within the effective mass approximation. The energy spectrum of the electron and hole is calculated using the transfer matrix formalism in the adiabatic approximation. The Coulomb interaction between the electron and the hole is treated accurately by the direct diagonalization of the Hamiltonian matrix. The effect of the vertical alignment of the disks on the ground energy of heavy- and light-hole exciton is presented and discussed. The binding energy is discussed in terms of the probability of the ground wave function. The ground energy of heavy- and light-hole excitons as a function of the magnetic field is presented and the effect of the disk size (the radius of disks) on the exciton energy is discussed.

Binding energy of a hydrogenic donor impurity in a rectangular parallelepiped-shaped quantum dot: Quantum confinement and Stark effects

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.

Energy of a polaron in a wurtzite nitride finite parabolic quantum well

The effects of electron-phonon interaction oil energy levels of a. polaron in a wurtzite nitride finite parabolic quantum well (PQW) are studied by using a modified Lee-Low-Pines variational method. The ground state, first excited state, and transition energy of the polaron in the GaN/Al0.3Ga0.7N wurtzite PQW are calculated by taking account of the influence of confined LO(TO)-like phonon modes and the half-space LO(TO)-like phonon modes and considering the anisotropy of all kinds of phonon modes. The numerical results are given and discussed. The results show that the electron phonon interaction strongly affects the energy levels of the polaron, and the contributions from phonons to the energy of a polaron hi a wurtzite nitride PQW are greater than that in all AlGaAs PQW. This indicates that the electron-phonon interaction in a wurtzite nitride PQW is not negligible.

The influence of internal electric fields on the transition energy of InGaN/gaN quantum well

We present a new way to meet the amount of strain relaxation in an InGaN quantum well layer grown on relaxed GaN by calculating and measuring its internal field. With perturbation theory, we also calculate the transition energy of InGaN/GaN SQWs as affected by internal fields. The newly reported experimental data by Graham et al. fit our calculations well on the assumption that the InGaN well layer suffered a 20% strain relaxation, we discuss the differences between our calculated results and the experimental data. Our calculation suggests that with the increase of indium mole fraction in the InGaN/GaN quantum well, the effect of polarization fields on the luminescence of the quantum well will increase. Moreover, our calculation also suggests that an increase in the quantum well width by only one monolayer can result in a large reduction in the transition energy. (c) 2006 Elsevier B.V. All rights reserved.

Electronic structure and binding energy of a hydrogenic impurity in a hierarchically self-assembled GaAs/AlxGa1-xAs quantum dot

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.

Binding energy of positively and negatively charged excitons in GaAs/AlxGa1-xAs quantum wells

Using a simple two-parameter wavefunction, we calculate variationally the binding energy of positively and negatively charged excitons in GaAs/AlxGa1-xAs quantum wells for well widths from 10 to 300Angstrom. We consider the effect of effective mass, dielectric constant mismatch in the two materials, and the whole correlation among the particles. The results are discussed and compared in detail with previous experimental and theoretical results, which show fair agreement with them.

Exciton energy of the InAs/GaAs self-assembled quantum dot in a semiconductor microcavity

We report on the theoretical study of the interaction of the quantum dot (QD) exciton with the photon waveguide models in a semiconductor microcavity. The InAs/GaAs self-assembled QD exciton energies are calculated in a microcavity. The calculated results reveal that the electromagnetic field reduces the exciton energies in a semiconductor microcavity. The effect of the electromagnetic field decreases as the radius of the QD increases. Our calculated results are useful for designing and fabricating photoelectron devices.

Energy band and acceptor binding energy of GaN and AlxGa1-xN

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.

Binding energy of ionized-donor-bound excitons in the GaAs-AlxGa1-xAs quantum wells

The binding energy of an exciton bound to an ionized donor impurity (D+,X) located st the center or the edge in GaAs-AlxGa1-xAs quantum wells is calculated variationally for the well width from 10 to 300 Angstrom by using a two-parameter wave function, The theoretical results are discussed and compared with the previous experimental results.

Binding energy of excitons bound to neutral donors in two-dimensional semiconductors

The binding energies of excitons bound to neutral donors in two-dimensional (2D) semiconductors within the spherical-effective-mass approximation, which are nondegenerate energy bands, have been calculated by a variational method for a relevant range of the effective electron-to-hole mass ratio sigma. The ratio of the binding energy of a 2D exciton bound to a neutral donor to that of a 2D neutral donor is found to be from 0.58 to 0.10. In the limit of vanishing sigma and large sigma, the results agree fairly well with previous experimental results. The results of this approach are compared with those of earlier theories.

Accurate determination of electronic transition energy of carbon nanotubes from the resonant behavior of radial breathing modes and their overtones

The resonant Raman behavior of the radial breathing modes are very useful to analyze the electronic property of carbon nanotubes. We investigated the resonant behaviors of Stokes and anti-Stokes radial breathing mode and its overtone of a metallic nanotube, and show how to accurately determine the electronic transition energy of carbon nanotubes from radial breathing modes and their overtones. Based on the present results, the previously reported resonant Raman behavior of the radial breathing modes of SWINT bundles can be interpreted very well.