Electronic structure and electron g factors of HgTe quantum dots

The electronic structure and electron g factors of HgTe quantum dots are investigated, in the framework of the eight-band effective-mass approximation. It is found that the electron states of quantum spheres have aspheric properties due to the interaction between the conduction band and valence band. The highest hole states are S (l = 0) states, when the radius is smaller than 9.4 nm. the same as the lowest electron states. Thus strong luminescence from H-Te quantum dots with radius smaller than 9.4 nm has been observed (Rogach et al 2001 Phys. Statits Solidi b 224 153). The bandgap of H-Te quantum spheres is calculated and compared with earlier experimental results (Harrison et al 2000 Pure Appl. Chem. 72 295). Due to the quantum confinement effect, the bandgap of the small HgTe quantum spheres is positive. The electron g factors of HgTe quantum spheres decrease with increasing radius and are nearly 2 when the radius is very small. The electron g factors of HgTe quantum ellipsoids are also investigated. We found that as some of the three dimensions increase, the electron g factors decrease. The more the dimensions increase, the more the g factors decrease. The dimensions perpendicular to the direction of the magnetic field affect the g factors more than the other dimension.

Effects of electric field on the electronic structure and optical properties of quantum rods with wurtzite structure

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.

Electronic structure of coupled vertically stacked self-assembled InAs quantum disks in a vertical electric field

In the framework of the effective-mass and adiabatic approximations, by setting the effective-mass of electron in the quantum disks (QDs) different from that in the potential barrier material, we make some improvements in the calculation of the electronic energy levels of vertically stacked self-assembled InAs QD. Comparing with the results when an empirical value was adopted as the effective-mass of electron of the system, we can see that the higher levels become heightened. Furthermore, the Stark shifts of the system of different methods are compared. The Stark shifts of holes are also studied. The vertical electric field changes the splitting between the symmetric level and the antisymmetric one for the same angular momentum. (C) 2003 Elsevier Ltd. All rights reserved.

Electronic structure and optical properties of quantum rods with wurtzite structure

The Hamiltonian of the wurtzite quantum rods with an ellipsoidal boundary is given after a coordinate transformation. The energies, wave functions, and transition possibilities are obtained as functions of the aspect ratio e with the same method we used on spherical dots. With an overall consideration of both the transition matrix element and the Boltzmann distribution we explained why the polarization factor increases with increasing e and approaches a saturation value, which tallies quite well with the experimental result. When e increases more and more S-z states are mixed into the ground, second, and third states of J(z)=1/2, resulting in an increase of the emission of z polarization. It is just the linear terms of the momentum operator in the hole Hamiltonian that cause the mixing of S and P states in the hole ground state. The effects of the crystal field splitting energy, temperature, and transverse radius to the polarization are also considered. We also calculated the band gap variation with the size and shape of the quantum rods.

Electronic structure of diluted magnetic semiconductor superlattices: In-plane magnetic field effect

The electronic structure of diluted magnetic semiconductor (DMS) superlattices under an in-plane magnetic field is studied within the framework of the effective-mass theory; the strain effect is also included in the calculation. The numerical results show that an increase of the in-plane magnetic field renders the DMS superlattice from the direct band-gap system to the indirect band-gap system, and spatially separates the electron and the hole by changing the type-I band alignment to a type-II band alignment. The optical transition probability changes from type I to type II and back to type I like at large magnetic field. This phenomenon arises from the interplay among the superlattice potential profile, the external magnetic field, and the sp-d exchange interaction between the carriers and the magnetic ions. The shear strain induces a strong coupling of the light- and heavy-hole states and a transition of the hole ground states from "light"-hole to "heavy"-hole-like states.

Electronic structure of quantum spheres with wurtzite structure

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 effects of electric field on the electronic structure of a semiconductor quantum dot

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.

Electronic structure and optical gain saturation of InAs1-xNx/GaAs quantum dots

The electronic band structures and optical gains of InAs1-xNx/GaAs pyramid quantum dots (QDs) are calculated using the ten-band k . p model and the valence force field method. The optical gains are calculated using the zero-dimensional optical gain formula with taking into consideration of both homogeneous and inhomogeneous broadenings due to the size fluctuation of quantum dots which follows a normal distribution. With the variation of QD sizes and nitrogen composition, it can be shown that the nitrogen composition and the strains can significantly affect the energy levels especially the conduction band which has repulsion interaction with nitrogen resonant state due to the band anticrossing interaction. It facilitates to achieve emission of longer wavelength (1.33 or 1.55 mu m) lasers for optical fiber communication system. For QD with higher nitrogen composition, it has longer emission wavelength and less detrimental effect of higher excited state transition, but nitrogen composition can affect the maximum gain depending on the factors of transition matrix element and the Fermi-Dirac distributions for electrons in the conduction bands and holes in the valence bands respectively. For larger QD, its maximum optical gain is greater at lower carrier density, but it is slowly surpassed by smaller QD as carrier concentration increases. Larger QD can reach its saturation gain faster, but this saturation gain is smaller than that of smaller QD. So the trade-off between longer wavelength, maximum optical, saturation gain, and differential gain must be considered to select the appropriate QD size according to the specific application requirement. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3143025]

Electronic structure and magnetic coupling properties of Gd-doped AlN: first-principles calculations

In this work, the electronic structure and magnetic coupling properties of Gd doped AlN have been investigated using first-principles method. We found that in the AlN:Gd system, due to the s-f coupling allowed by the symmetry, the exchange splitting of the conduction band is much larger than that of the valence band, which makes the electron-mediated ferromagnetism possible in this material. This property is also confirmed by the energy differences between anti-ferromagnetic and ferromagnetic phase for Al14Gd2N16 with different concentrations of electrons (holes), as well as by the calculated exchange constants. The result indicates that Gd-doped AlN is a promising candidate for the applications in future spintronic devices.

Band crossing in isovalent semiconductor alloys with large size mismatch: First-principles calculations of the electronic structure of Bi and N incorporated GaAs

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 GaAs1-xNx becomes an N-derived state and the valence-band edge of GaAs1-xBix 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.

INTERVALLEY-GAMMA-CHI DEFORMATION POTENTIALS IN III-V ZINCBLENDE AND SI SEMICONDUCTORS BY AB-INITIO PSEUDOPOTENTIAL CALCULATIONS

Intervalley GAMMA - X deformation potential constants (IVDP's) have been calculated by first principle pseudopotential method for the III-V zincblende semiconductors AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs and InSb. As a prototype crystal we have also carried out calculations on Si. When comparing the calculated IVDP's of LA phonon for GaP, InP and InAs and LO phonon for AlAs, AlSb, GaAs, GaSb and InSb with a previous calculation by EPM in rigid approximation, good agreements are found. However, our ab initio pseudopotential results of LA phonon for AlAs, AlSb, GaAs, GaSb and InSb and LO phonon for GaP, InP and InAs are about one order of magnitude smaller than those obtained by EPM calculations, which indicate that the electron redistributions upon the phonon deformations may be important in affecting GAMMA - X intervalley shatterings for these phonon modes when the anions are being displaced. In our calculations the phonon modes of LA and LO at X point have been evaluated in frozen phonon approximation. We have obtained, at the same time, the LAX and LOX phonon frequencies for these materials from total energy calculations. The calculated phonon frequencies agree very well with experimental values for these semiconductors.

THEORY OF THE ELECTRONIC-STRUCTURE OF POROUS SI

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.

ELECTRONIC-STRUCTURE OF ND2FE17N

The electronic structures of ternary compound Nd2Fe17N with N atoms on 9e, 3b, and 18g sites are calculated and compared. The local moments on different Fe sites are in good agreement with experiments. The mechanism of increasing Curie temperature by N doping is checked by additional calculations with lattice expansion. The results show that the change in interatomic interaction is more important than the lattice expansion effect.