First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2

We study the electronic structures and magnetic properties of the anatase TiO2 doped with 3d transition metals (V, Cr, Mn, Fe, Co, Ni), using first-principles total energy calculations based on density functional theory (DFT). Using a molecular-orbital bonding model, the electronic structures of the doped anatase TiO2 are well understood. A band coupling model based on d-d level repulsions between the dopant ions is proposed to understand the chemical trend of the magnetic ordering. Ferromagnetism is found to be stabilized in the V-, Cr-, and Co-doped samples if there are no other carrier native defects or dopants. The ferromagnetism in the Cr- and Co-doped samples may be weakened by the donor defects. In the Mn-, and Fe-doped samples, the ferromagnetism can be enhanced by the acceptor and donor defects, respectively.

Design and optimization of photonic crystal coupling layer for bi-color quantum well infrared photodetectors

Finite difference time domain (FDTD) method is used for the simulation and analysis of electromagnetic field in the top coupling layer of GaAs/AlGaAs quantum well infrared photodetector (QWIP). Simulation results demonstrated the coupling efficiencies and distributions of electromagnetic (EM) field in a variety of 2D photonic crystal coupling layer structures. A photonic crystal structure for bi-color-QWIP is demonstrated with high coupling efficiency for two wavelengths.

Electronic structure of a hydrogenic acceptor impurity in semiconductor nano-structures

The electronic structure and binding energy of a hydrogenic acceptor impurity in 2, 1, and 0-dimensional semiconductor nano-structures (i.e. quantum well (QW), quantum well wire (QWW), and quantum dot (QD)) are studied in the framework of effective-mass envelope-function theory. The results show that (1) the energy levels monotonically decrease as the quantum confinement sizes increase; (2) the impurity energy levels decrease more slowly for QWWs and QDs as their sizes increase than for QWs; (3) the changes of the acceptor binding energies are very complex as the quantum confinement size increases; (4) the binding energies monotonically decrease as the acceptor moves away from the nano-structures' center; (5) as the symmetry decreases, the degeneracy is lifted, and the first binding energy level in the QD splits into two branches. Our calculated results are useful for the application of semiconductor nano-structures in electronic and photoelectric devices.

Enhancement of electroluminescence in p-i-n structures with nano-crystalline Si/SiO2 multilayers

Nano-crystalline Si/SiO2 multilayers were prepared by alternately changing the ultra-thin amorphous Si film deposition and the in situ plasma oxidation process followed by the post-annealing treatments. Well-defined periodic structures can be achieved with 2.5 nm thick SiO2 sublayers. It is shown that the size of formed nano-crystalline Si is about 3 nm. Room temperature electroluminescence can be observed and the spectrum contains two luminescence bands located at 650 nm and 520 nm. In order to improve the hole injection probability, p-i-n structures containing a nanocrystalline Si/SiO2 luminescent layer were designed and fabricated on different p-type substrates. It is found that the turn-on voltage of p-i-n structures is obviously reduced and the luminescence intensity increases by 50 times. It is demonstrated that the use of a heavy-doped p-type substrate can increase the luminescence intensity more efficiently compared with the light-doped p-type substrate due to the enhanced hole injection.

Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA plus U and GGA plus U calculations

The electronic structure, elastic constants, Poisson's ratio, and phonon dispersion curves of UC have been systematically investigated from the first-principles calculations by the projector-augmented-wave (PAW) method. In order to describe precisely the strong on-site Coulomb repulsion among the localized U 5f electrons, we adopt the local density approximation (LDA) + U and generalized gradient approximation (GGA) + U formalisms for the exchange correlation term. We systematically study how the electronic properties and elastic constants of UC are affected by the different choice of U as well as the exchange-correlation potential. We show that by choosing an appropriate Hubbard U parameter within the GGA + U approach, most of our calculated results are in good agreement with the experimental data. Therefore. the results obtained by the GGA + U with effective Hubbard parameter U chosen around 3 eV for UC are considered to be reasonable. (C) 2009 Elsevier B.V. All rights reserved.

Well-Aligned Zn-Doped InN Nanorods Grown by Metal-Organic Chemical Vapor Deposition and the Dopant Distribution

We report the synthesis and characterization of Zn-doped InN nanorods by metal-organic chemical vapor deposition. Electron microscopy images show that the InN nanorods are single-crystalline structures and vertically well-aligned. Energy-dispersive X-ray spectroscopy analyses suggest that Zn ions are distributed nonhomogenously in InN nanorods. Simulations based on diffusion model show that the doping concentration along the radial direction of InN nanorod is bowl-like from the exterior to the interior, the doping concentration decreases, and Such dopant distribution result in a bimodal EDXS spectrum of Zn across the nanorod. The study of the mechanism of doping effect is useful for the design of InN-based nanometer devices. Also, high-quality Zn-doped InN nanorods will be very attractive as building blocks for nano-optoelectronic devices.'

Tunneling magnetoresistance in (Ga,Mn)As/Al-O/CoFeB hybrid structures

Tunneling magnetoresistance (TMR) in Ga(0.9)2Mn(0.08)As/Al-O/Co40Fe40B20 trilayer hybrid structure as a function of temperature from 10 to 50 K with magnetic field vertical bar H vertical bar <= 2000 Oe has been studied. TMR ratio of 1.6% at low fields at 10 K was achieved with the applied current of 1 mu A. The behavior of junction resistance was well explained by the tunneling resistance across the barrier. Strong bias dependences of magnetoresistance and junction resistance were presented. (C) 2009 American Institute of Physics. [DOI 10.1063/1.3068418]

Well-width dependence of in-plane optical anisotropy in (001) GaAs/AlGaAs quantum wells induced by in-plane uniaxial strain and interface asymmetry

The well-width dependence of in-plane optical anisotropy (IPOA) in (001) GaAs/AlxGa1-xAs quantum wells induced by in-plane uniaxial strain and interface asymmetry has been studied comprehensively. Theoretical calculations show that the IPOA induced by in-plane uniaxial strain and interface asymmetry exhibits much different well-width dependence. The strain-induced IPOA is inversely proportional to the energy spacing between heavy- and light-hole subbands, so it increases with the well width. However, the interface-related IPOA is mainly determined by the probability that the heavy- and light-holes appear at the interfaces, so it decreases with the well width. Reflectance difference spectroscopy has been carried out to measure the IPOA of (001) GaAs/AlxGa1-xAs quantum wells with different well widths. Strain- and interface-induced IPOA have been distinguished by using a stress apparatus, and good agreement with the theoretical prediction is obtained. The anisotropic interface potential parameters are also determined. In addition, the energy shift between the interface- and strain-induced 1H1E reflectance difference (RD) structures, and the deviation of the 1L1E RD signal away from the prediction of the calculation model have been discussed.

Dependence of current-voltage characteristics of pseudomorphic AlAs/In0.53Ga0.47As/InAs resonant tunnelling diodes on quantum well widths

This paper studies the dependence of I - V characteristics on quantum well widths in AlAs/In0.53Ga0.47As and AlAs/In0.53Ga0.47As/InAs resonant tunnelling structures grown on InP substrates. It shows that the peak and the valley current density in the negative differential resistance region are closely related with quantum well width. The measured peak current density, valley current densities and peak-to-valley current ratio of resonant tunnelling diodes are continually decreasing with increasing well width.

Characterization of InAs quantum dots on lattice-matched InAlGaAs/InP superlattice structures

Self-assembled InAs quantum dots (QDs) in an InAlGaAs matrix, lattice-matched to InP substrate, have been grown by molecular beam epitaxy (MBE). Transmission electron microscopy (TEM), double-crystal X-ray diffraction (DCXRD) and photoluminescence (PL) are used to study their structural and optical properties. In InAs/InAlGaAs/ InP system, we propose that when the thickness of InAs layer deposited is small, the random strain distribution of the matrix layer results in the formation of tadpole-shaped QDs with tails towards random directions, while the QDs begin to turn into dome-shaped and then coalesce to form islands with larger size and lower density to release the increasing misfit strain with the continuous deposition of InAs. XRD rocking curves showing the reduced strain with increasing thickness of InAs layer may also support our notion. The results of PL measurements are in well agreement with that of TEM images. (C) 2004 Elsevier B.V. All rights reserved.

Molecular beam epitaxy growth and photoluminescence of type-II (GaAs1-xSbx/InyGa1-yAs)/GaAs bilayer quantum well

We report a systematical study on the molecular beam epitaxy growth and optical property of (GaAs1-xSbx/In-y Ga1-yAs)/GaAs bilayer quantum well (BQW) structures. It is shown that the growth temperature of the wells and the sequence of layer growth have significant influence on the interface quality and the subsequent photoluminescence (PL) spectra. Under optimized growth conditions, three high-quality (GaAsSb0.29/In0.4GaAs)/GaAs BQWs are successfully fabricated and a room temperature PL at 1314 nm is observed. The transition mechanism in the BQW is also discussed by photoluminescence and photoreflectance measurements. The results confirm experimentally a type-II band alignment of the interface between the GaAsSb and InGaAs layers.

Intersubband optical absorption in quantum dots-in-a-well heterostructures

The theoretical analysis of intersubband optical transitions for InAs/ InGaAs quantum dots-in-a-well ( DWELL ) detectors are performed in the framework of effective-mass envelope- function theory. In contrast to InAs/ GaAs quantum dot (QD) structures, the calculated band structure of DWELL quantitatively confirms that an additional InGaAs quantum well effectively lowers the ground state of InAs QDs relative to the conduction-band edge of GaAs and enhances the confinement of electrons. By changing the doping level, the dominant optical transition can occur either between the bound states in the dots or from the ground state in the dots to bound states in the well, which corresponds to the far-infrared and long-wave infrared (LWIR ) peaks in the absorption spectra, respectively. Our calculated results also show that it is convenient to tailor the operating wavelength in the LWIR atmospheric window ( 8 - 12 mu m ) by adjusting the thickness of the InGaAs layer while keeping the size of the quantum dots fixed. Theoretical predictions agree well with the available experimental data. (c) 2005 American Institute of Physics.

An n-type SiGe/Ge QC structure utilizing the deep Ge quantum well for electron at the Gamma point

In this paper, an n-type Si1-xGex/Ge (x >= 0.85) quantum cascade (QC) structure utilizing a deep Ge quantum well for electrons at the Gamma point is proposed. Based on linear interpolation, a conduction band offset at the Gamma point in a Si1-xGex/Ge ( x >= 0.85) heterostructure is presented, which is suitable for designing a QC laser. This approach has the advantages of a large conduction band offset at the Gamma point, a low lattice mismatch between the Si1-xGex/Ge ( x >= 0.85) active layers and the Si1-yGey ( y > x) virtual substrate, a small electron effective mass in the Gamma band, simple conduction energy band structures and a simple phonon scattering mechanism in the Ge quantum well. The theory predicts that if high-energy electrons are continuously injected into the Gamma band, a quasi-equilibrium distribution of electrons between the Gamma and L bands can be reached and held, i.e., electrons with a certain density will be kept in the Gamma band. This result is supported by the intervalley scattering experiments. In n-type Si1-xGex/Ge ( x >= 0.85) QC structures, population inversion between the laser's upper and lower levels is demonstrated.

Characteristics of InGaN multiple quantum well blue-violet laser diodes

Studies on InGaN multiple quantum well blue-violet laser diodes have been reported. Laser structures with long-period multiple quantum wells were grown by metal-organic chemical vapor deposition. Triple-axis X-ray diffraction (TAXRD) measurements show that the multiple quantum wells were high quality. Ridge waveguide laser diodes were fabricated with cleaved facet mirrors. The laser diodes lase at room temperature under a pulsed current. A threshold current density of 3.3 kA/cm(2) and a characteristic temperature To of 145 K were observed for the laser diode.

Complex quantum ring structures formed by droplet epitaxy

Well-defined complex quantum ring structures formed by droplet epitaxy are demonstrated. By varying the temperature of the crystallizing Ga droplets and changing the As flux, GaAs/AlGaAs quantum single rings and concentric quantum double rings are fabricated, and double-ring complexes are observed. The growth mechanism of these quantum ring complexes is addressed. (c) 2006 American Institute of Physics.