Photoemission properties of GaAs （100） β2（2×4） and GaAs （100） （4×2） reconstruction phases

Using the first-principles plane-wave pseudopotential method, based on the density function theory, the electron structure and optical properties of GaAs （100） β2（2×4） and GaAs （100） （4×2） reconstructions are calculated. The formation energy of As-richβ2 （2 ×4） reconstruction is minus and the formation energy of Ga-rich （4×2） reconstruction is positive; As-rich β2（2×4） reconstruction is stable and Ga-rich （4×2） reconstruction is unstable. Ga-rich （4×2） reconstruction owns lower work function. The electrons at two reconstructions both move into the bulk and form a band-binding region. Both the absorption and the refleetivity of As-rich β2（2×4） reconstruction are smaller than the Ga-rich （4× 2） reconstruction. As- rich β2（2×4） reconstruction is more benefit for the movement of photos through the surface to emit photoelectrons.     

Surface reconstruction on stishovite Si02, HfO2 and rutile TiO2 （001）

This paper systematically investigates the surface reconstruction processes and patterns on stishovite SiO2, HfO2 and rutile TiO2 （001） by using classical molecular dynamics. It is found that these three surfaces relax instead of reconstruction at 0 K, and have little possibility to reconstruct below 40 K. Above 40 K, surface reconstructions take place as collective atomic motion which can be speeded by higher temperature or compressed strain. Several reconstruction patterns with approximate surface energies are found, and electrostatic potentials on them are also provided in comparison with possible microscopic results.     

Ripening of single-layer InGaAs islands on GaAs（001）

The present paper discusses our investigation of InGaAs surface morphology annealed for different lengths of time.After annealing for 15 min,the ripening of InGaAs islands is completed.The real space scanning tunneling microscopy(STM) images show the evolution of InGaAs surface morphology.A half-terrace diffusion theoretical model based on thermodynamic theory is proposed to estimate the annealing time for obtaining flat morphology.The annealing time calculated by the proposed theory is in agreement with the experimental results.     

Surface Structure and Electronic Property of InP（001）-（2×1）S Surface： A First-Principles Study

The surface structure and electronic property of InP（001）-（2 ×1）S surface under S-rich condition are investigated based on first-principles simulations. The analyses of phase transition show that the 3B model is the most stable structure and the S-S dimer is difficult to form. The geometry of the 3B structure agrees well with the experiments. It is also found that the 3B structure has a good passivation with a band gap of about 1.24eV. The results indicate that the 3B structure is the best candidate for the sulfur-rich InP（001）（2 × 1）A phase.     

Surface dimer formation on GaAs(001)-c(2 × 8)(2 × 4) studied by X-ray photoelectron diffraction

We have used X-ray photoelectron diffraction to investigate the formation of As dimers on the $\text{c}\text{(2 × 8)}\text{(2 × 4)}$ reconstructed surface of GaAs(001). Comparison of experiment with simulations employing single scattering theory suggests that dimers form with a bond length of approximately twice the covalent radius of As. This finding represents the first application of the X-ray photoelectron diffraction technique to the study of surface reconstructions.     

高N2气流下GaAs（001）上用MBE法生长InN

在N2气压为2.67×10-2pa,500℃的条件下,用MBE方法在GaAs(001)衬底上生长了InN的外延层.生长期间,In流量以3×1014到24×1014atoms/cm2@s范围内变化.用X-射线衍射(XRD)和反射高能电子衍射(RHEED)法对InN膜进行了表征.发现在生长的初始阶段,所生长的InN属立方相,但随着外延层厚度的增加出现了InN层由立方相向六角相的相变.X-射线倒易空间图形测量表明的在GaAs(001)衬底上生长的六角相InN其c-轴主要沿GaAs的〈111〉B方向取向.     

Critical phenomena in the β-(2×4) → α-(2×4) reconstruction transition on the (001) GaAs surface

The critical exponents of the β-(2×4) → α-(2×4) reconstruction phase transition on the (001) GaAs surface are determined experimentally. It is found that the phase transition is analogous to a van der Waals transition. The critical parameters T _c , P _c , and Θ_c have been measured experimentally. The mean field theory is applied, and three-parameter isotherms are obtained that agree with the experimental results at the following values of the parameters: E_st = 0.36 eV, ΔE = 0.18 eV, and E _i = 0.134 eV. Precision measurements of the critical exponents β and δ are carried out. Their values β = 1/8 and δ = 15 indicate that the phase transition is truly two-dimensional.     

Chemisorption of Au on Si（001） surface

The chemisorption of one monolayer of Au atoms on an ideal Si(001) surface is studied by using the self-consistent tight binding linear muffin-tin orbital method. Energies of the adsorption system of a Au atom on different sites are calculated. It is found that the most stable position is A site (top site) for the adsorbed Au atoms above the Si(001) surface. It is possible for the adsorbed Au atoms to sit below the Si(001) surface at the B_1 site(bridge site), resulting in a Au－Si mixed layer. This is in agreement with the experiment results. The layer projected density of states is calculated and compared with that of the clean surface. The charge transfer is also investigated.     

Chemisorption of Fe on Au-passivated Si（001） surface

The chemisorption of one monolayer of Fe atoms on a Au-passivated Si(001) surface is studied by using the self-consistent tight-binding linear muffin-tin orbital method. The Fe adatom chemisorption on an ideal Si(001) surface is also considered for comparison. The chemisorption energy and layer projected density of states for a monolayer of Fe atoms on Au-passivated Si(001) surface are calculated and compared with that of the Fe atoms on an ideal Si(001) surface. The charge transfer is investigated. It is found that the most stable position is at the fourfold hollow site for the adsorbed Fe atoms, which might sit below the Au surface. Therefore there will be a Au－Fe mixed layer at the Fe/Au－Si(100) interface. It is found that the adsorbed Fe atoms cannot sit below the Si surface, indicating that a buffer layer of Au atoms may hinder the intermixing of Fe atoms and Si atoms at the Fe/Au－Si(001) interface effectively, which is in agreement with the experimental results.     

First Principle Calculation on AunAg2 （n = 1 - 4） Clusters

The first-principles method based on density-functional theory is used to investigate the geometries of the lowest-lying isomers of AunAg2 （n = 1 - 4） clusters. Several low-lying isomers are determined, and many of them in electronic configurations with a high spin multiplicity. The stability trend of Ag-doped Aun dusters is compared to that of pure Aun clusters. Our results indicate that the inclusion of two Ag atoms in the clusters lowers the cluster stability, indicating higher stability as the structures grow in size. The bigger energy difference between the Aun and AunAg2 curves as the structures grows in size. This information will be useful to understanding the enhanced catalytic activity and selectivity gained by using silver-doped gold catalyst.     

Self-Organized InAs Quantum Wires on GaAs （331）A Substrates

Self-organized InAs quantum wires (QWRs) were fabricated on the step edges of the GaAs (331)A surface by molecular beam epitaxy. The lateral size of InAs QWRs was saturated by the terrace width (i.e., 9Ohm) while the size along the step lines increased with the increasing thicknesses of the InAs layers, up to 1100nm. The height of InAs QWRs varied from 7.9nm to 13nm. The evolution of the morphology of InAs QWRs was attributed to the diffusion .andsotropy of In adatoms.     

GaAs1×4Mach－Zehnder型光开关列阵研究

采用非对称Ｘ结耦合器设计并研制了ＧａＡｓ１×４Ｍａｃｈ－Ｚｅｈｎｄｅｒ型光开关列阵。简述了非对称Ｘ结和相应的光开关列阵的工作原理及器件的设计和制作过程。在波长为１．１５μｍ的光波下测量单元器件，得到了小于－２０ｄＢ的串音和小于１２Ｖ的开关电压，器件的光波导传输损耗约为７ｄＢ／ｃｍ。文中最后分析了导致器件中串音和损耗的各因素，并提出了可能的改进方法     

Surface Corrugation in Rotational and Diffractive Scattering of O2 from LiF （001）

A quantum dynamic calculation on a five-dimensional O2/LiF （001） model system is performed using the multi-configuration time-dependent Hartree method. The obtained results show that the mechanism of rotational and diffractive excitation in details： Comparison with the rotational excited state, the initially non-rotational state is seen to favor the inelastic scattering in the rotational excitation process. The surface corrugation can damp the quantum interferences and produce a greater amount of rotational inelastic scattering at the expense of the elastic process in the rotational excitation process. The diffraction process and the average energy transferred into the rotational and diffractive mode are also discussed.     

Effect of Annealing on Optical Properties of InAs Quantum Dots Grown by MOCVD on GaAs （100） Vicinal Substrates

Thermal annealing effect on lnAs quantum dots grown on vicinal （100） GaAs substrates is studied in comparison with dots on exact （100） GaAs substrates. We find that annealing acts stronger effect on dots with vicinal substrates by greatly accelerating the degradation of material quality, as well as slightly increasing the blueshift of the emission wavelength and the narrowing of PL linewidth. It is attributed to the higher strain in the dots formed on the vicinal substrates.     

Effect of （2 ×1） Surface Reconstruction on Elasticity of a Silicon Nano-Plate

A semi-continuum approach is developed to describe the effect of （2 ×1） surface reconstruction on the elastic modulus of the silicon nano-plate. Young＇s moduli of a （001） silicon nano-plate along the high-symmetry [100] direction are obtained with and without considering （2 × 1） surface reconstruction. The approach predicts that the nano-plate with unreconstructed （001） surface is elastically softer than the bulk while it exhibits the opposite behaviour with （2 × 1） reconstructed surface. On the （001） surface, the （2 × 1） reconstructed surface dominates the plate as the thickness of the plate scaling decreases to several tens of nanometre. Whether the nano-plate is softer or stiffer depends on bond loss, bond saturation and direction of bond alignment, which have major impacts on the mechanics of the nano-plate.     

Surface electronic structure of Ge(001)2 × 1: experiment and theory

Detailed studies of the surface electronic structure of Ge(001)2 × 1 have been performed with angle-resolved photoemission. Five surface structures are identified in the spectra and their initial-energy dispersions E(k_∥) are presented along the [010] direction. Employing the local density approximation and Green's functions, the surface band structure along this direction has been calculated self-consistently for an asymmetric dimer model of the 2 × 1-reconstructed surface. Four of the five experimental surface structures are identified with calculated surface states or resonances, i.e. the dangling-bond state and two different back-bond resonances. Excellent agreement is obtained between the experimental and theoretical dispersions for these surface electronic bands.     

Photoluminescence and transmission spectra of nanocrystalline GaAs（1-x）Sbx embedded in silica films

The composite films of the nanocrystMline GaAs（1-x）Sbx-SiO2 have been successfully deposited on glass and GaSb substrates by radio frequency magnetron co-sputtering. The 10K photoluminescence （PL） properties of the nanocrystalline GaAs（1-x）Sbx indicated that the PL peaks of the GaAs（1-x）Sbx nanocrystals follow the quantum confinement model very closely. Optical transmittance spectra showed that there is a large blue shift of optical absorption edge in nanocrystMline GaAs（1-x）Sbx-SiO2 composite films, as compared with that of the corresponding bulk semiconductor, which is due to the quantum confinement effect.     

Surface reconstruction on stishovite SiO2,HfO2 and rutile TiO2 （001）

This paper systematically investigates the surface reconstruction processes and patterns on stishovite SiO 2,HfO 2 and rutile TiO 2 (001) by using classical molecular dynamics.It is found that these three surfaces relax instead of reconstruction at 0 K,and have little possibility to reconstruct below 40 K.Above 40 K,surface reconstructions take place as collective atomic motion which can be speeded by higher temperature or compressed strain.Several reconstruction patterns with approximate surface energies are found,and electrostatic potentials on them are also provided in comparison with possible microscopic results.