First-principles calculations of electronic structures and absorption spectra of YAlO3 crystals with F center

National Nature Science Foundation of China (Grant No. 60607015)

Influence of interdot electronic coupling on photoluminescence spectra of self-assembled InAs/GaAs quantum dots

The influence of interdot electronic coupling on photoluminescence (PL) spectra of self-assembled InAs/GaAs quantum dots (QDs) has been systematically investigated combining with the measurement of transmission electron microscopy. The experimentally observed fast red-shift of PL energy and an anomalous reduction of the linewidth with increasing temperature indicate that the QD ensemble can be regarded as a coupled system. The study of multilayer vertically coupled QD structures shows that a red-shift of PL peak energy and a reduction of PL linewidth are expected as the number of QD layers is increased. On the other hand, two layer QDs with different sizes have been grown according to the mechanism of a vertically correlated arrangement. However, only one PL peak related to the large QD ensemble has been observed due to the strong coupling in InAs pairs. A new possible mechanism to reduce the PL linewidth of QD ensemble is also discussed.

Influence of interdot electronic coupling on photoluminescence spectra of self-assembled InAs/GaAs quantum dots

The influence of interdot electronic coupling on photoluminescence (PL) spectra of self-assembled InAs/GaAs quantum dots (QDs) has been systematically investigated combining with the measurement of transmission electron microscopy. The experimentally observed fast red-shift of PL energy and an anomalous reduction of the linewidth with increasing temperature indicate that the QD ensemble can be regarded as a coupled system. The study of multilayer vertically coupled QD structures shows that a red-shift of PL peak energy and a reduction of PL linewidth are expected as the number of QD layers is increased. On the other hand, two layer QDs with different sizes have been grown according to the mechanism of a vertically correlated arrangement. However, only one PL peak related to the large QD ensemble has been observed due to the strong coupling in InAs pairs. A new possible mechanism to reduce the PL linewidth of QD ensemble is also discussed.

Theoretical studies on electronic structures, spectra and charge transporting properties of a series of Pt((CN)-N-Lambda)(2) complexes

We report a quantum-chemical study of electronic, optical and charge transporting properties of four platinum (II) complexes, pt((CN)-N-Lambda)(2) ((CN)-N-Lambda=phenylpyridine or thiophenepyridine). The lowest-lying absorptions at 442, 440, 447 and 429 nm are all attributed to the mixed transition characters of metal-to-ligand charge transfer (MLCT) and ligand-centered (LC) pi - pi(*) transition. While, unexpectedly, the lowest-lying phosphorescent emissions at 663, 660, 675 and 742 nm are mainly from metal-to-ligand charge transfer ((MLCT)-M-3) ligand-centered (LC) pi ->pi* transition. Ionization potential (IP), electron affinities (EA) and reorganization energy P (lambda(hole/electron)) were obtained to evaluate the charge transfer and balance properties between hole and electron.

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 states in InAs quantum spheres and ellipsoids

The eight-band effective-mass Hamiltonian of the free-standing narrow-gap InAs quantum ellipsoids is developed, and the electron and hole electronic structures as well as optical properties are calculated by using the model. The energies, wave functions and transition probabilities of quantum spheres as functions of the radius of quantum sphere R is presented. It is found that the energy levels do not vary as 1/R-2, which is caused by the coupling between the conduction and valence bands, and by the constant terms correspond to the spin-orbit splitting energy. The blueshifts of hole states depend strongly on the coupling from electron states, so that the order of hole states changes as has been predicted in experiment. The exciton binding energies are calculated, the calculated excitonic gaps as functions of the ground exciton transition energy are in good agreement with the photoluminescence measured spectra in details. Finally, the hole energy levels and the linear polarization factors in InAs quantum ellipsoids as functions of the aspect ratio are presented. The state 1S(Z up arrow)((1/2)) becomes the hole ground state when e is larger than 2.4. The saturation value of the linear polarization factors of the InAs long ellipsoids of diameter 2.0 nm is 0.86, in agreement with the experimental results.

Electronic structures of wurtzite ZnO and ZnO/MgZnO quantum well

The band structures of wurtzite ZnO are calculated using the empirical pseudopotential method (EPM). The 8 parameters of the Zn and O atom pesudopotential form factors with Schluter's formula are obtained. The effective mass parameters are extracted by using k.p Hamiltonian to fit the EPM results. The calculated band edge energies (E-g, E-A, E-B, and E-C) at Gamma point are in good agreement with experimental results. The ordering of ZnO at the top of valence band is found to be A(Gamma(7))-B(Gamma(9))-C(Gamma(7)) due to a negative spin-orbit (SO) splitting. Based on the band parameters obtained, the valence hole subbands of wurzite ZnO/MgxZn1-xO tensile-strained quantum wells (QWs) with different well widths and Mg compositions are calculated using 6-band k.p method. (c) 2005 Elsevier B.V. All rights reserved.

Electronic properties of sulfur passivated undoped-n(+) type GaAs surface studied by photoreflectance

Photoreflectance (PR) has been used to study surface electronic properties (electric field, Fermi level pinning, and density of surface states) of undoped-n(+) (UN+) GaAs treated in the solution of ammonium sulfide in isopropanol. Complex Fourier transformation (CFT) of PR spectra from passivated surface shows that the sulfur overlay on GaAs surface makes no contribution to Franz-Keldysh oscillations (FKOs). The barrier height measured by PR is derived from surface states directly, rather than the total barrier height, which includes the potentials derived from Ga-S and As-S dipole layers. Comparing with native oxidated surface, the passivation leads to 80 meV movement of surface Fermi level towards the conduction band minimum, and reduction by more than one order in density of surface states. (C) 2003 Elsevier Science B.V. All rights reserved.

Effects of piezoelectricity and spontaneous polarization on electronic and optical properties of wurtzite III-V nitride quantum wells

A theoretical model accounting for the macropolarization effects in wurtzite III-V nitrides quantum wells (QWs) is presented. Energy dispersions and exciton binding energies are calculated within the framework of effective-mass theory and variational approach, respectively. Exciton-associated transitions (EATs) are studied in detail. An energy redshift as high as 450 meV is obtained in Al0.25GaN0.75/GaN QWs. Also, the abrupt reduction of optical momentum matrix elements is derived as a consequence of quantum-confined Stark effects. EAT energies are compared with recent photoluminescence (PL) experiments and numerical coherence is achieved. We propose that it is the EAT energy, instead of the conduction-valence-interband transition energy that is comparable with the PL energy. To restore the reduced transition rate, we apply an external electric field. Theoretical calculations show that with the presence of the external electric field the optical matrix elements for EAT increase 20 times. (C) 2001 American Institute of Physics.

Optical spectra of CdSe nanocrystals under hydrostatic pressure

Optical spectra of CdSe nanocrystals are measured at room temperature under pressure ranging from 0 to 5.2 GPa. The exciton energies shift linearly with pressure below 5.2 GPa. The pressure coefficient is 27 meV GPa(-1) for small CdSe nanocrystals with the radius of 2.4 nm. With the approximation of a rigid-atomic pseudopotential, the pressure coefficients of the energy band are calculated. By using the hole effective-mass Hamiltonian for the semiconductors with wurtzite structure under various pressures, we study the exciton states and optical spectra for CdSe nanocrystals under hydrostatic pressure in detail. The intrinsic asymmetry of the hexagonal lattice structure and the effect of spin-orbit coupling on the hole states are investigated. The Coulomb interaction of the exciton states is also taken into account. It is found that the theoretical results are in good agreement with the experimental values.

Exciton states and optical spectra in CdSe nanocrystallite quantum dots

By using the hole effective-mass Hamiltonian for semiconductors with the wurtzite structure, we have studied the exciton states and optical spectra in CdSe nanocrystallite quantum dots. The intrinsic asymmetry of the hexagonal lattice structure and the effect of spin-orbital coupling (SOC) on the hole states are investigated. It is found that the strong SOC limit is a good approximation for hole states. The selection rules and oscillator strengths for optical transitions between the conduction- and valence-band states are obtained. The Coulomb interaction of exciton states is also taken into account. In order to identify the exciton states, we use the approximation of eliminating the coupling of Gamma(6)(X, Y) with Gamma(1)(Z) states. The results are found to account for most of the important features of the experimental photoluminescence excitation spectra of Norris ct nl. However, if the interaction between Gamma(6)(X, Y) and Gamma(1)(Z) states is ignored, the optically passive P-x state cannot become the ground hole state for small CdSe quantum dots of radius less than 30 Angstrom. It is suggested that the intrinsic asymmetry of the hexagonal lattice structure and the coupling of Gamma(6)(X,Y) with Gamma(1)(Z) states are important for understanding the "dark exciton" effect.

Methods to tune the electronic states of self-organized InAs/GaAs quantum dots

After capping InAs islands with a thin enough GaAs layer, growth interruption has been introduced. Ejected energy of self-organized InAs/GaAs quantum dots has been successfully tuned in a controlled manner by changing the thickness of GaAs capping layer and the time of growth interruption and InAs layer thickness. The photoluminescence (PL) spectra showing the shift of the peak position reveals the tuning of the electronic states of the QD system. Enhanced uniformity of Quantum dots is observed judging from the decrease of full width at half maximum of FL. Injection InAs/GaAs quantum dot lasers have been fabricated and performed on various frequencies. (C) 2000 Published by Elsevier Science B.V. All rights reserved.

Photocurrent derivative spectra of ZnCdSe-ZnSe double multi-quantum wells

Photocurrent (PC) spectra of ZnCdSe-ZnSe double multi-quantum wells are measured at different temperature. Its corresponding photocurrent derivative (PCD) spectra are obtained by computing, and the PCD spectra have greatly enhanced the sensitivity of the relative weak PC signals. The polarization dependence of the PC spectra shows that the transitions observed in the PC spectra are heavy-hole related, and the transition energy coincide well with the results obtained by envelope function approximation including strain. The temperature dependence of the photocurrent curves indicates that the thermal activation is the dominant transport mechanism of the carriers in our samples. The concept of saturation temperature region is introduced to explain why the PC spectra have different temperature dependence in the samples with different structure parameters. It is found to be very useful in designing photovoltaic devices.

Electronic and vibrational Raman scattering in resonance with yellow luminescence transitions in GaN on sapphire substrate

We analyze low-temperature Raman and photoluminescence spectra of MBE-grown GaN layers on sapphire. Strong and sharp Raman peaks are observed in the low frequency region. These peaks, which are enhanced by excitation in resonance with yellow luminescence transitions, are attributed to electronic transitions related to shallow donor levels in hexagonal GaN. It is proposed that a low frequency Raman peak at 11.7 meV is caused by a pseudo-local vibration mode related to defects involved in yellow luminescence transitions. The dependence of the photoluminescence spectra on temperature gives additional information about the residual impurities in these GaN layers.

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.