159 resultados para Quantum Chemistry Calculation


Relevância:

30.00% 30.00%

Publicador:

Resumo:

We have measured low-temperature photoluminescence spectra of InAs quantum dots embedded in a GaAs crystalline matrix under hydrostatic pressures up to 7 GPa. Below 4.2 GPa the spectra are dominated by the Gamma-like electron-heavy hole (HH) exciton transition in the InAs dots. Above 4.2 GPa the spectra show two X-related luminescence bands which are attributed to the indirect type-I transition between X(Xy) and HH states of the dots and the type-II transition from X states in GaAs to InAs HH states, respectively. In the Gamma-X crossover regime we find evidence for a pronounced mixing interaction between InAs Gamma-like and GaAs X-like states. The corresponding interaction potential is estimated to be 9 meV.

Relevância:

30.00% 30.00%

Publicador:

Resumo:

Pressure dependence of photoluminescence from ZnSe:Te-(CdSe)(1)(ZnSe)(3) short period superlattice quantum wells is reported. In addition to the exciton band from the superlattice layers, strong bands for localized excitons self-trapped al single Te (Te-1) atom, double Te atoms (Te-2) and Te clusters (Te-n, n greater than or equal to 3) as well as for the free excitons in isoelectronic Te incorporated ZnSe layers are observed. Significant differences in the pressure and temperature dependencies of the observed exciton transitions are presented and discussed.

Relevância:

30.00% 30.00%

Publicador:

Resumo:

The LO phonon modes in the barrier layers of a GaInAs/AlInAs multiple quantum well structure are investigated by resonance Raman scattering (RRS), the excitation laser photon energy tuned to resonate with the above barrier interband transition energy. The resonance enhancement of LO phonon peaks are shown to be caused by Frohlich electron-phonon interaction. The pressure-dependent profiles for both AlAs-like (LO(2) mode) and InAs-like (LO(1) mode) Raman peak intensities are well fitted by the Gaussian lineshape. The shift between these two profiles can be explained by the outgoing RRS mechanism, providing information on the pressure-induced shift of the excitonic transition energy. The amplitude ratios of the two profiles are close to 1, showing a well defined two-mode behavior and the nearly equal polarizability for Al-As and In-As bonds in AlInAs alloy.

Relevância:

30.00% 30.00%

Publicador:

Resumo:

The binding energy of a biexciton in GaAs quantum-well wires is calculated variationally by use of a two-parameter trial wavefunction and a one-dimensional equivalent potential model. There is no artificial parameter added in our calculation. Our results agree fairly well with the previous results. It is found that the binding energies are closely correlative to the size of wire. The binding energy of biexcitons is smaller than that of neutral bound excitons in GaAs quantum-well wires when the dopant is located at the centre of the wires.

Relevância:

30.00% 30.00%

Publicador:

Resumo:

We have investigated GaNAs/GaAs single quantum wells (SQWs) grown by molecular beam epitaxy (MBE) using photoluminescence (PL), time-resolved PL (TRPL) and photovoltaic (PV) techniques. The low temperature PL is dominated by spatially direct transitions involving electrons confined in GaNAs well and holes localized in the same GaNAs layer. This assignment was supported by PL decay time measurements and absorption line-shape analysis derived from the PV measurements. By fitting the experimental data with a simple calculation, the band offset of the GaN0.015As0.985/GaAS heterostructure was estimated, and a type II band lineup in GaN0.015As0.985/GaAs QWs was suggested. Moreover, DeltaE(C), the discontinuity of conductor band, is found to be a nonlinear function of the nitrogen (N) composition (x), and the average variation of DeltaE(C) is about 0.110eV per %N, The measured band bowing coefficient shows a strong function of x, giving an experimental support to the theoretic calculation of Wei et al [Ref.2].

Relevância:

30.00% 30.00%

Publicador:

Resumo:

The cyclotron resonance (CR) of electrons in GaAs/AlGaAs quantum wells is investigated theoretically to explain a recent CR experiment, where two CR peaks were observed at high magnetic fields when both spin-up and spin-down states of the lowest Landau level are occupied. Our theoretical model takes into account the conduction band non-parabolicity, the electron bulk longitude-optic-phonon coupling, and the self-consistent subband structure. A good agreement is found.

Relevância:

30.00% 30.00%

Publicador:

Resumo:

The photoluminescence (PL) of In0.55Al0.45As/Al0.5Ga0.5As self-assembled quantum dots has been measured at 15 and 80 K under hydrostatic pressure. The lateral size of the dots ranges from 7 to 62 nm. The emissions from the dots with 26, 52 and 62 nm size have a blue shift under pressure, indicating that these quantum dots have the normal type-I structure with lowest conduction band at the Gamma -valley. However, the PL peak of dots with 7 nm diameter moves to lower energy with increasing pressure. It is a typical character for the X-related transition. Then these small dots have a type-II structure with the X-valley as the lowest conduction level. An envelope-function calculation confirms that the Gamma -like exciton transition energy will rise above the X-like transition energy in the In0.55Al0.45As/Al0.5Ga0.5As structure if the dot size is small enough.

Relevância:

30.00% 30.00%

Publicador:

Resumo:

The paper presents a theoretical study of the dynamics of the H + HCl system on the potential energy surface (PES) of Bian and Werner (Bian, W.; Werner, H. -J., J. Chem. Phys. 2000, 112, 220). A time-dependent wave packet approach was employed to calculate state-to-state reaction probabilities for the exchanged and abstraction channels. The most recent PES for the system has been used in the calculations. Reaction probabilities have also been calculated for several values of the total angular momentum J > 0. Those have then been used to estimate cross sections and rate constants for both channels. The calculated cross sections can be compared with the results of previous quasiclassical trajectory calculations and reaction dynamics experimental on the abstraction channel. In addition, the calculated rate constants are in the reasonably good agreement with experimental measurement.