分子束外延GaAs/GaP失配异质结材料及其性能研究

Submitted by zhangdi (zhangdi@red.semi.ac.cn) on 2009-04-13T11:45:31Z

Quantum Confinement Effects and Electronic Properties of SnO2 Quantum Wires and Dots

On the basis of the density functional theory (DFT) within local density approximations (LDA) approach, we calculate the band gaps for different size SnO2 quantum wire (QWs) and quantum dots (QDs). A model is proposed to passivate the surface atoms of SnO2 QWs and QDs. We find that the band gap increases between QWs and bulk evolve as Delta E-g(wire) = 1.74/d(1.20) as the effective diameter d decreases, while being Delta E-g(dot) = 2.84/d(1.26) for the QDs. Though the similar to d(1.2) scale is significantly different from similar to d(2) of the effective mass result, the ratio of band gap increases between SnO2 QWs and QDs is 0.609, very close to the effective mass prediction. We also confirm, although the LDS calculations underestimate the band gap, that they give the trend of band gap shift as much as that obtained by the hybrid functional (PBE0) with a rational mixing of 25% Fock exchange and 75% of the conventional Perdew-Burke-Ernzerhof (PBE) exchange functional for the SnO2 QWs and QDs. The relative deviation of the LDA calculated band gap difference Lambda E-g compared with the corresponding PBE0 results is only within 5%. Additionally, it is found the states of valence band maximum (VBM) and conduction band minimum (CBM) of SnO2 QWs or QDs have a mostly p- and s-like envelope function symmetry, respectively, from both LDA and PBE0 calculations.

First-principles study on the structural and electronic properties of ultrathin ZnO nanofilms

First-principles calculations; ZnO nanofilms; Electronic properties; Quantum effects； NANOBELTS; NANORINGS; WURTZITE; ENERGY Abstract: Using first-principles density-functional calculations, we have studied the structural and electronic properties Of Ultrathin ZnO {0001} nanofilms. The structural parameters, the charge densities, band structures and density of states have been investigated. The results show that there are remarkable charge transfers from Zn to O atoms in the ZOO nanofilms. All the ZOO nanofilms exhibit direct wide band gaps compared with bulk counterpart, and the gap decreases with increased thickness of the nanofilms. The decreased band gap is associated with the weaker ionic bonding within layers and the less localization of electrons in thicker films. A staircase-like density of states occurs at the bottom of conduction band, indicating the two-dimensional quantum effects in ZnO nanofilms.

Origin of antiferromagnetism in CoO: A density functional theory study

Submitted by 阎军 (yanj@red.semi.ac.cn) on 2010-05-07T13:34:11Z No. of bitstreams: 1 Origin of antiferromagnetism in CoO A density functional theory study.pdf: 263570 bytes, checksum: 9128a541375fb9fe9f761fc02ece4210 (MD5)

Au@Si-n: Growth behavior, stability and electronic structure

The configurations, stability, and electronic structure of AuSin (n = 1-16) clusters have been investigated within the framework of the density functional theory at the B3PW91/LanL2DZ and PW91/DNP levels. The results show that the Au atom begins to occupy the interior site for cages as small as Si-11 and for Si-12 the Au atom completely falls into the interior site forming Au@Si-12 cage. A relatively large embedding energy and small HOMO-LUMO gap are also found for this Au@Si-12 structure indicating enhanced chemical activity and good electronic transfer properties. All these make Au@Si-12 attractive for cluster-assembled materials.

Correcting the systematic error of the density functional theory calculation: the alternate combination approach of genetic algorithm and neural network

The alternate combinational approach of genetic algorithm and neural network (AGANN) has been presented to correct the systematic error of the density functional theory (DFT) calculation. It treats the DFT as a black box and models the error through external statistical information. As a demonstration, the AGANN method has been applied in the correction of the lattice energies from the DFT calculation for 72 metal halides and hydrides. Through the AGANN correction, the mean absolute value of the relative errors of the calculated lattice energies to the experimental values decreases from 4.93% to 1.20% in the testing set. For comparison, the neural network approach reduces the mean value to 2.56%. And for the common combinational approach of genetic algorithm and neural network, the value drops to 2.15%. The multiple linear regression method almost has no correction effect here.

Electronic structure and optical properties of GaN with Mn-doping

Calculations of the electronic structure and the density of states of GaN with Mn are carried out by means of first-principles plane-wave pesudopotential method based on density functional theory. The results reveal a 100% spin polarized impurity band in band structure of Ga1-xMnxN due to hybridization of Mn 3d and N 2p orbitals. The material is half metallic and suited for spin injectors. In addition, a peak of refractive index can be observed near the energy gap. The absorption coefficient increases in the UV region with the increase of the Mn content.

Monolithic integration of sampled grating DBR with electroabsorption modulator by combining selective-area-growth MOCVD and quantum-well intermixing

We present the monolithic integration of a sampled-grating distributed Bragg reflector (SC-DBR) laser with a quantum-well electroabsorption modulator (QW-EAM) by combining ultra-low-pressure (55 mbar) selective-area-growth (SAG) metal-organic chemical vapour deposition (MOCVD) and quantum-well intermixing (QWI) for the first time. The QW-EAM and the gain section can be grown simultaneously by using SAG MOCVD technology. Meanwhile, the QWI technology offers an abrupt band-gap change between two functional sections, which reduces internal absorption loss. The experimental results show that the threshold current I-th = 62 mA, and output power reaches 3.6 mW. The wavelength tuning range covers 30 nm, and all the corresponding side mode suppression ratios are over 30 dB. The extinction ratios at available wavelength channels can reach more than 14 dB with bias of -5 V.

Optical response of high-order band gap photonic crystal applying in-plane in one-dimensional integration

A new broadband filter, based on the high-order band gap in one-dimensional photonic crystal (PCs) of the form Si vertical bar air vertical bar Si vertical bar air vertical bar Si vertical bar air vertical bar Si vertical bar air vertical bar Si vertical bar air vertical bar Si, has been designed by the plane wave expansion method (PWEM) and transfer matrix method (TMM) and fabricated by lithography. The optical response of this filter to normal-incident and oblique-incident light proves that utilizing the high-order band gaps of PCs is an efficient method to lower the difficulties of fabricating PCs, increase the etching depth of semiconductor materials, and reduce the coupling loss at the interface between optical fibers and PC device. (c) 2007 Elsevier B.V. All rights reserved.

Narrowing of band gap and low-temperature spin glass behavior of FeNi co-doped ZnO nanowires

This letter reports on the Raman, optical and magnetic properties of FeNi co-doped ZnO nanowires prepared via a soft chemical solution method. The microstructural investigations show that the NiFe co-dopants are substituted into wurtzite ZnO nanostructure without forming any secondary phase. The co-doped nanowires show a remarkable reduction of 34 nm (267.9 meV) in the optical band gap, while suppression in the deep-level defect transition in visible luminescence. Furthermore, these nanowires exhibit ferromagnetism and an interesting low-temperature spin glass behavior, which may arise due to the presence of disorder and strong interactions of frustrated spin moments of Ni and Fe co-dopants on the ZnO lattice sites. Copyright (C) EPLA, 2009

Gap states and microstructure of microcrystalline silicon thin films

The density of states (DOS) above Fermi level of hydrogenated microcrystalline silicon (mu c-Si H) films is correlated to the material microstructure. We use Raman scattering and infrared absorption spectra to characterize the structure of the films made with different hydrogen dilution ratios. The DOS of the films is examined by modulated photocurrent measurement. The results have been accounted for in the framework of a three-phase model comprised of amorphous and crystalline components, with the grain boundary as the third phase. We observed that the DOS increases monotonically as the grain boundary volume fractions f(gb) is increased, which indicates a positive correlation between the DOS and the grain boundary volume fraction.

Design of Narrow-Gap TiO2: A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity

To improve the photoelectrochemical activity of TiO2 for hydrogen production through water splitting, the band edges of TiO2 should be tailored to match with visible light absorption and the hydrogen or oxygen production levels. By analyzing the band structure of TiO2 and the chemical potentials of the dopants, we propose that the band edges of TiO2 can be modified by passivated codopants such as (Mo+C) to shift the valence band edge up significantly, while leaving the conduction band edge almost unchanged, thus satisfying the stringent requirements. The design principle for the band-edge modification should be applicable to other wide-band-gap semiconductors.

Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study

Using a first-principles band-structure method and a special quasirandom structure (SQS) approach, we systematically calculate the band gap bowing parameters and p-type doping properties of (Zn, Mg, Be)O related random ternary and quaternary alloys. We show that the bowing parameters for ZnBeO and MgBeO alloys are large and dependent on composition. This is due to the size difference and chemical mismatch between Be and Zn(Mg) atoms. We also demonstrate that adding a small amount of Be into MgO reduces the band gap indicating that the bowing parameter is larger than the band-gap difference. We select an ideal N atom with lower p atomic energy level as dopant to perform p-type doping of ZnBeO and ZnMgBeO alloys. For N doped in ZnBeO alloy, we show that the acceptor transition energies become shallower as the number of the nearest neighbor Be atoms increases. This is thought to be because of the reduction of p-d repulsion. The N-O acceptor transition energies are deep in the ZnMgBeO quaternary alloy lattice-matched to GaN substrate due to the lower valence band maximum. These decrease slightly as there are more nearest neighbor Mg atoms surrounding the N dopant. The important natural valence band alignment between ZnO, MgO, BeO, ZnBeO, and ZnMgBeO quaternary alloy is also investigated.

Nitrogen defects and ferromagnetism in Cr-doped dilute magnetic semiconductor AlN from first principles

High Curie temperature of 900 K has been reported in Cr-doped AlN diluted magnetic semiconductors prepared by various methods, which is exciting for spintronic applications. It is believed that N defects play important roles in achieving the high-temperature ferromagnetism in good samples. Motivated by these experimental advances, we use a full-potential density-functional-theory method and supercell approach to investigate N defects and their effects on ferromagnetism of (Al,Cr)N with N vacancies (V-N). We investigate the structural and electronic properties of V-N, single Cr atom, Cr-Cr atom pairs, Cr-V-N pairs, and so on. In each case, the most stable structure is obtained by comparing different atomic configurations optimized in terms of the total energy and the force on every atom, and then it is used to calculate the defect formation energy and study the electronic structures. Our total-energy calculations show that the nearest substitutional Cr-Cr pair with the two spins in parallel is the most favorable and the nearest Cr-V-N pair makes a stable complex. Our formation energies indicate that V-N regions can be formed spontaneously under N-poor condition because the minimal V-N formation energy equals -0.23 eV or Cr-doped regions with high enough concentrations can be formed under N-rich condition because the Cr formation energy equals 0.04 eV, and hence real Cr-doped AlN samples are formed by forming some Cr-doped regions and separated V-N regions and through subsequent atomic relaxation during annealing. Both of the single Cr atom and the N vacancy create filled electronic states in the semiconductor gap of AlN. N vacancies enhance the ferromagnetism by adding mu(B) to the Cr moment each but reduce the ferromagnetic exchange constants between the spins in the nearest Cr-Cr pairs. These calculated results are in agreement with experimental observations and facts of real Cr-doped AlN samples and their synthesis. Our first-principles results are useful to elucidate the mechanism for the ferromagnetism and to explore high-performance Cr-doped AlN diluted magnetic semiconductors.

Design of shallow acceptors in ZnO through compensated donor-acceptor complexes: A density functional calculation

The intrinsic large electronegativity of O 2p character of the valence-band maximum (VBM) of ZnO renders it extremely difficult to be doped p type. We show from density functional calculation that such VBM characteristic can be altered by compensated donor-acceptor pairs, thus improve the p-type dopability. By incorporating (Ti+C) or (Zr+C) into ZnO simultaneously, a fully occupied impurity band that has the C 2p character is created above the VBM of host ZnO. Subsequent doping by N in ZnO: (Ti+C) and ZnO: (Zr+C) lead to the acceptor ionization energies of 0.18 and 0.13 eV, respectively, which is about 200 meV lower than it is in pure ZnO.