Structural stability of stepped nickel surfaces

The structural stability of stepped Ni(755) and Ni(771) surfaces in the temperature range 20–500°C and during adsorption of oxygen and different forms of carbon has been studied using scanning tunneling microscopy and low-energy electron diffraction. A phase transition from the structure with double steps at room temperature to the structure with single steps at a temperature above 350°C has been observed on the clean Ni(755) surface. This transition disappears after oxygen adsorption at a temperature above 350dgC. In this case, the structure on the Ni(755) surface with single steps is stabilized in contrast to Ni(771), which tends to faceting during oxygen adsorption. It has been shown that fullerenes C60 form an array of one-dimensional chains at the upper boundaries of steps of the substrate, when they are adsorbed on the Ni(755) surface.     

半导体硅重构表面及其相变动力学的研究进展

简单介绍了文章作者在半导体硅重构表面及其相变动力学研究方面的进展.近期Si(111) (7×7)-(1×1)相变的实验研究发现,将温度升高到相变温度以上时,7×7岛面积以恒定的衰减速率随时间减小至零,且初始面积越大的岛这个衰减速率就越大.文章作者分析了大量的实验事实,由此提出了一个双速相场模型来解释这个重要而令人困惑的现象.模型重点是：在相变过程中,7×7关键结构变化较快,随后的层错消解过程要慢得多.这个模型完美地解释了相关实验现象,说明该模型抓住了关键物理要素,这种相场方法也可以用于其他半导体表面相变研究.     

半导体硅重构表面及其相变动力学的研究进展

简单介绍了文章作者在半导体硅重构表面及其相变动力学研究方面的进展.近期si(111)(7×7)-(1×1)相变的实验研究发现,将温度升高到相变温度以上时,7×7岛面积以恒定的衰减速率随时间减小至零,且初始面积越大的岛这个衰减速率就越大.文章作者分析了大量的实验事实,由此提出了一个双速相场模型来解释这个重要而令人困惑的现象.模型重点是:在相变过程中,7×7关键结构变化较快,随后的层错消解过程要慢得多.这个模型完美地解释了相关实验现象,说明该模型抓住了关键物理要素,这种相场方法也可以用于其他半导体表面相变研究.     

Molecular beam epitaxy and reconstructed surfaces

In the last years molecular beam epitaxy (MBE) has become a very important method to create new materials. Scattering and channeling of high-energy ions is a mass-dispersive, surface-sensitive crystallographic technique, particularly suited for the investigation of epitaxial systems. The combination of both techniques allows new insight into some of the fundamental processes at interfaces and surfaces. As an example we discuss the influence of substrate reconstruction on epitaxial growth. We show for the Si/Ge and Si/Si systems that the reordering of the reconstruction-induced displacements at the substrate surface, a necessary condition for epitaxial growth, is critically dependent on the type of reconstruction: Deposition of Ge or Si on Si(100)2×1 at room-temperature relieves the reconstruction, whereas Si(111)7×7 appears unaffected. This difference is discussed in terms of structural models for these surfaces. We shall also discuss the implications of these results with respect to MBE and, in particular, to Si homoepitaxial temperatures.     

Diffraction from reconstructed surfaces with incommensurate domain walls

The kinematic approximation method has shown that the peak intensity and the full width at half maximum (FWHM) of stepped surfaces exhibit an oscillatory behavior for changing incident energy. This paper generalizes the kinematic approximation to an (N × 1) reconstructed surface with a distribution of various types of lateral displacements at a step. A particular solution of this model we call the fixed point solution, yields a clear intuitive understanding of these oscillations as well as an exact solution for the step density of any surface. The specific examples of (5 × 1) and (2 × 1) reconstruction are examined to show the striking differences between the reconstructed surface diffraction patterns. These differences make an examination of the half-maximum (HM) intensity position a powerful tool to determine the surface structure for any incommensurate stepped surface.     

Structural stability properties of friedman cosmology

A dynamical system with Robertson-Walker symmetries and the equation of the statep=, 01, considered both as a conservative and nonconservative system, is studied with respect to its structural stability properties. Different cases are shown and analyzed on the phase space (x=R ^D , y=x).     

Microscopic theory of optical properties of crystal surfaces

Light-propagation equations at crystal surfaces are solved in the long-wavelength limit, fully accounting for surface anisotropy, inhomogeneity and non-locality of the dielectric susceptibility tensor. Local-field and excitonic effects are also accounted in principle. Equations allowing calculation of internal and external reflectivity coefficients are given and used to analyze experimental data.     

Structural and optical properties of nanophase zinc oxide

Nanophase zinc oxide samples were synthesized by a two-step solid-state reaction method. The phase structure and microstructure were investigated by X-ray diffraction (XRD) and transmission electron microscopy (TEM). The vibrational Raman spectra were compared with those from the bulk and their grain size dependence was also examined. Their photoelectric behavior was studied by X-ray photoelectron spectroscopy (XPS). The peaks at 1044.5 and 1021.4 eV were recorded as corresponding to the respective binding energies of Zn 2p_1/2 and Zn 2p_3/2, and the photoelectron spectrum of O 1s in the as-prepared powder was located at 531.2 eV. A strong visible emission centered at 580 nm was clearly observed in the nanosized zinc oxide at room temperature. Photoluminescence (PL) spectra were investigated as a function of grain size after different heat treatments. The origin of the luminescence is attributed to the recombination of electrons in singly occupied oxygen vacancies with photoexcited holes in the valence band. Received: 30 June 2001 / Accepted: 20 February 2002 / Published online: 3 June 2002 RID="*" ID="*"Corresponding author. Fax: +86-25/359-5535, E-mail: mszhang@nju.edu.cn     

Structural and optical properties of CdS thin films

CdS thin films are deposited onto glass substrates by vacuum evaporation at 373 K and the films are annealed at different temperatures. Rutherford backscattering spectrometry (RBS) and X-ray diffraction techniques are used to determine the thickness, composition, crystalline structure and grain size of the films. The films show a predominant hexagonal phase with small crystallites. The optical band gap of the films are estimated using the optical transmittance measurements. A decrease in the band gap is observed for the annealed films. The Raman peak position of the CdS A₁ (LO) mode did not change much whereas, the full width at half maximum (FWHM) is found to decrease with annealing.     

Structural and optical properties of Au-implanted ZnO films

The structural and luminescence related optical behaviours of Au ion implanted ZnO films grown by magnetic sputtering and their post implantation annealing behaviours in the temperature range of 100-700 °C have been investigated. Optical absorption and transmittance spectra of the films indicate that band edge of Au-implanted ZnO has shifted to high energy range and optical band gap has increased, because the sharp difference of thermal expansion induces the lattice mismatch between ZnO and SiO₂. PL spectra reveal that UV and visible luminescence bands of ZnO films can be improved after thermal annealing due to recovery of defects and Au ions incorporation. Importantly, green luminescence band of 530 nm has been only observed in the Au-implanted and subsequently annealed ZnO films and it enhances with the increasing annealing temperature, which can be related to Au atoms or clusters in ZnO films. Furthermore, X-ray photoelectron spectroscopy measurements reveal that the Au⁰ is dominant state in Au implanted and annealed ZnO films. Possible mechanisms, such as optical transitions of Au atoms or clusters and deep level luminescence of ZnO, have been proposed for green emission.     

Structural and optical properties of porous iron oxide

The structural and optical properties of the novel porous iron oxide fabricated by wood template have been investigated. The obtained porous iron oxide was characterized to be α- Fe₂O₃ by Fourier transform infrared and Raman spectroscopy. X-ray absorption fine structure measurement revealed that the bond length of Fe-O₁ of the porous iron oxide has good agreement with that reported for the α- Fe₂O₃ crystal structure while the bond lengths for Fe-O₂ and Fe-Fe deviate slightly from those of the α- Fe₂O₃ crystal structure. Photoluminescence from the porous iron oxide exhibited broad emission bands around 760 and 890 nm, which are believed to be due to the unique nanoscale structure of the porous iron oxide.     

Structural and optical properties of lithium borobismuthate glasses

Glasses with compositions 25Li₂O-(75−x)Bi₂O₃-x B₂O₃, with 0?x?30 mol%, have been prepared using the melt quenching technique. The density and the molar volume have been determined. IR spectroscopy is used as a structural probe of the nearest neighbor environment in the glass network. The optical transmittance and reflectance spectrum of the glasses have been recorded in the wavelength range 400-1100 nm. The values of the optical band gap E_g^opt for indirect transition and refractive index have been determined for 0?x?30 mol%. The average electronic polarizability of the oxide ion α_o²⁻ and the optical basicity have been estimated from the calculated values of the refractive indices. Variations in the different physical parameters such as the density, molar volume, optical band gap, refractive index, average electronic polarizability of the oxide ion and optical basicity with B₂O₃ content have been analyzed and discussed in terms of the changes in the glass structure.     

Structural stabilities and optical properties of SixGeyHz nanocrystals

Based on the high-throughput first-principles calculations with structural recognition, we have ystematically investigated the structural stabilities and optical properties of Si_xGe_yH_z nanocrystals(H-SiGeNCs), including various sizes, shapes and compositions. The total energies of H-SiGeNCs can be simply estimated by the bond energy model in high accuracy, where the error of test set is less than 0.5 meV per atom. According to the energy difference of Si/Ge in various bonding environments, we have determined the ground state structures by the geometry analysis, as is confirmed the convex hulls of formation enthalpy from the first-principles calculations. In addition, the energy gaps of H-SiGeNCs are modulated by the atomic distributions, as well as the vibrations of Si-H and Ge-H bonds at room temperature which is revealed by ab initio molecular dynamics simulations.     

Structural and optical properties of InSe under pressure

Abstract

We have investigated the high pressure behavior of InSe by x-ray powder diffraction and optical measurements. The rhombohedral γ-polytype of InSe (space group R3m) exhibits a strongly anisotropic compressibility characteristic of the layer-type structure. Mode Gruneisen parameters of intralayer modes have been determined by Raman scattering. At 10.3(5) GPa InSe undergoes a phase transition to the rocksalt structure, which remains stable up to at least 30 GPa. Optical reflectivity measurements show the cubic high pressure phase to have metallic character.     

Structural,electronic, stability and reduction properties of perovskite surfaces: The case of rhombohedral BaCeO3

The (100), (110) and (111) surfaces of rhombohedral phase BaCeO₃ perovskite with two kinds of surface terminations are investigated using a periodic DFT + U method. We show that the lowest energy for surface formation via crystal cutting (cleavage energy) corresponds to (100) terminations. Out of all studied terminations, only BaO(100) and BaCeO(110) are stable with respect to precipitation of oxide phases and metals in respective ranges of oxygen chemical potentials, whereas CeO2(100) termination is not stable with respect to CeO₂ precipitation for all temperatures and oxygen partial pressures. Analyzing the electronic properties of the surfaces, we have established that reduction of the cerium oxidation state occurs in response to the local stoichiometry (lack of surface oxygen's, etc.) rather than as a result of breaking of cerium–oxygen bonds and formation of under-coordinated cerium ions. This equally applies to cerium reduction in the case of surface vacancy formation. We have calculated the vacancy formation energies as these can be viewed as a measure of surface activity in the catalytic reaction with various adsorbates. We find that CeO2 termination of the (100) surface and modified O2 termination of the (110) surface (O termination) have the lowest vacancy formation energies.     

Structural stability and electronic properties of GaSb nanowires

The structural stability and electronic properties of four different shapes of GaSb nanowire have been studied by ab-initio method using the generalized gradient approximations. The different structures were two atom linear wire, two atom zigzag wire, four atom square wire and six atom hexagonal wire. The geometry optimization and the stability of all nanowires were investigated. We explore the minimum energy atomic configuration for all the considered shapes. We find that four atom square wire configuration has greater stability in comparison to other shapes. The analysis of density of states and band structures of optimized nanowires predicts that semiconducting nanowires may be metallic or semiconducting. The behavior entirely depends upon the geometrical structure.     

Structural and optical properties of ZnSe thin films stacked with PbSe submonolayers

Structural and optical properties of Zinc Selenide (ZnSe) thin films stacked with multiple Lead Selenide (PbSe) submonolayers (ML) were studied. Thermal evaporation was preferred to produce ZnSe–PbSe thin films with the PbSe ML thickness ranges from 2.5 to 10 nm. Polycrystalline nature of the ZnSe was revealed through high resolution X-ray diffractometer measurement. The development of micro strain at the interfaces with increasing PbSe ML thickness was observed. A cross-sectional TEM image shows well-ordered periodicity and reproducibility of the layer thickness. The enhancement of optical absorption of ZnSe was identified upon stacking of PbSe ML. The evidence for quantum confinement in PbSe ML was revealed by the obtained red shift in band gap (2.5–1.8 eV) values as well as photoluminescence emission at 1,071 nm. The presence of tensile strain in the ZnSe layers upon staking of PbSe ML was discussed by the shift in LO phonon modes in Raman spectra.     

Structural and optical properties of cobalt doped ZnO nanocrystals

Zn_1−xCo_xO nanocrystals with nominal Co doping concentrations of x = 0–0.1 were synthesized through a simple solution route followed by a calcining process. The doping effects on the structural, morphological and optical properties were investigated by means of X-ray diffraction, scanning electron microscopy, transmission electron microscopy, Raman, absorption and luminescence spectroscopy. The results indicated that a small amount of Co ions were incorporated into ZnO lattice structure, whereas the secondary phase of Co₃O₄ was segregated and precipitated at high Co doping concentrations, the solid solubility of Co ions in ZnO nanocrystals could be lower than 0.05. The spectra related to transitions within the tetrahedral Co²⁺ ions in the ZnO host crystal were observed in absorption and luminescence spectra.     

Structural and optical properties of tungsten-doped vanadium dioxide films

Thin films of tungsten(W)-doped thermochromic vanadium dioxide(VO2) were deposited onto soda-lime glass and fused silica by radio frequency magnetron sputtering.The doped VO2 films were characterized by X-ray diffraction,optical transmittance measurement,and near field optical microscopy with Raman spectroscopy.X-ray diffraction patterns show that the(011) peak of W-doped thermochromic VO2 film shifts to a lower diffraction angle with the increase of W concentration.The optical measurements indicated that the transmittance change(△T) at wavelength of 2500 nm drops from 65%(T at 35℃ and 80℃ for undoped VO2 film) to 38%(T at 30℃ and 42℃ for the doped VO2 film).At the same time,phase transition temperature drops from 65℃ to room temperature or lower with the increase of W concentration.Near field optical microscopy image shows that the surface of W-doped VO2 film is smooth.Raman results show that the main Raman modes of W-doped VO2 are centered at 614 cm1,the same as that of undoped VO2,suggesting no Raman mode changes for lightly W-doped VO2 at room temperature,due to no phase transition appearing under this condition.