Structure and properties of microporous titanosilicate determined by first-principles calculations

The structure of EST-10, a member of synthetic microporous titanosilicates, was recently determined by an ingenious combination of experimental and simulational techniques. However, the locations of the alkali atoms in the framework remain elusive and its electronic structure is totally unknown. Based on first-principles local density calculations, the possible locations of the alkali atoms are identified and its electronic structure and bonding fully elucidated. ETS-10 is a semiconductor with a direct band gap of 2.33 eV. The Na atoms are likely to locate inside the seven-member ring pore adjacent to the one-dimensional Ti-O-Ti-O- chain.

Structure and device characteristics of AlxGa1-xAs/GaAs solar cells

AlGa1-xAs/GaAs heterostructures have been grown by two different liquid phase epitaxy (LPE) modes, i.e. the supercooled and melt-etch methods, for the fabrication of highly efficient solar cells. Typical structural characteristics observed under a transmission electron microscope (TEM), an Auger energy spectrometer (AES) and corresponding device parameters were presented. The results indicated that the P+PNN+ configuration grown by the melt-etch method could be used to produce high performance, large area solar cells with effectively reducing the defects of the substrate and improving the minority carrier collection by forming a compositionally graded region in the window layer.

First-principles investigation of the electronic structure and magnetism of eskolaite

The electronic structure and magnetism of eskolaite are studied by using first-principles calculations where the on-site Coulomb interaction and the exchange interaction are taken into account and the LSDA+U method is used.The calculated energies of magnetic configurations are very well fitted by the Heisenberg Hamiltonian with interactions in five neighbour shells; interaction with two nearest neighbours is found to be dominant. The Neel temperature is calculated in the spin-3/2 pair-cluster approximation. It is found that the measurements are in good agreement with for the values of U and J that are close to those obtained within the constrained occupation method.The band gap is of the Mott-Hubbard type.

Effect of a step quantum well structure and an electric-field on the Rashba spin splitting

Spin splitting of conduction subbands in Al_(0.3)Ga_(0.7)As/GaAs/Al_xGa_(1-x)As/Al_(0.3)Ga_(0.7)As step quantum wells induced by interface and electric field related Rashba effects is investigated theoretically by the method of finite difference. The dependence of the spin splitting on the electric field and the well structure, which is controlled by the well width and the step width, is investigated in detail. Without an external electric field, the spin splitting is induced by an in terface related Rashba term due to the built-in structure inversion asymmetry. Applying the external electric field to the step QW, the Rashba effect can be enhanced or weakened, depending on the well structure as well as the direction and the magnitude of the electric field. The spin splitting is mainly controlled by the interface related Rashba term under a negative and a stronger positive electric field, and the contribution of the electric field related Rashba term dominates in a small range of a weaker positive electric field.A method to determine the interface parameter is proposed.The results show that the step QWs might be used as spin switches.

Electronic structure and optical property of semiconductor nanocrystallites

Semiconductor nanostructures show many special physical properties associated with quantum confinement effects, and have many applications in the opto-electronic and microelectronic fields. However, it is difficult to calculate their electronic states by the ordinary plane wave or linear combination of atomic orbital methods. In this paper, we review some of our works in this field, including semiconductor clusters, self-assembled quantum dots, and diluted magnetic semiconductor quantum dots. In semiconductor clusters we introduce energy bands and effective-mass Hamiltonian of wurtzite structure semiconductors, electronic structures and optical properties of spherical clusters, ellipsoidal clusters, and nanowires. In self-assembled quantum dots we introduce electronic structures and transport properties of quantum rings and quantum dots, and resonant tunneling of 3-dimensional quantum dots. In diluted magnetic semiconductor quantum dots we introduce magnetic-optical properties, and magnetic field tuning of the effective g factor in a diluted magnetic semiconductor quantum dot. (C) 2004 Elsevier B.V. All rights reserved.

Effects of silicon incorporation on composition, structure and electric conductivity of cubic boron nitride thin films

We have achieved in-situ Si incorporation into cubic boron nitride (c-BN) thin films during ion beam assisted deposition. The effects of silicon incorporation on the composition, structure and electric conductivity of c-BN thin films were investigated by Fourier transform infrared spectroscopy, X-ray photoelectron spectroscopy and electrical measurements. The results suggest that the content of the cubic phase remains stable on the whole with the incorporation of Si up to a concentration of 3.3 at.%, and the higher Si concentrations lead to a gradual change from c-BN to hexagonal boron nitride. It is found that the introduced Si atoms only replace B atoms and combine with N atoms to form Si-N bonds, and no evidence of the existence of Si-B bonds is observed. The resistance of the Si-doped c-BN films gradually decreases with increasing Si concentration, and the resistivity of the c-BN film with 3.3 at.% Si is lowered by two orders of magnitude as compared to undoped samples.

Structure and properties of InAs/AlAs quantum dots for broadband emission

The InAs quantum dots (QDs) on an AlAs layer are grown on GaAs substrates by molecular beam epitaxy technique. The properties of materials and optics of such QD structures have been investigated by cross sectional transmission electron microscopy and photoluminescence (PL) techniques. It is discovered that the inhomogeneous strain filed mainly exists below InAs QDs layers in the case of no wetting layer. The full width at half maximums (FWHMs) and intensities of PL emission peaks of InAs QDs are found to be closely related to the thickness of the thin AlAs layers. The InAs QDs on an eight monolayer AlAs layer, with wide FWHMs and large integral intensity of PL emission peaks, are favorable for producing broadband QD superluminescent diodes, external-cavity QD laser with large tuning range.