The origin of blue photoluminescence from nc-Si/SiO2 multilayers

Intensive blue photoluminescence （PL） was observed at room temperature from the nanocrystalline-Si/SiO2 （nc-Si/SiO2） multilayers （MLs） obtained by thermal annealing of SiO/SiO2 MLs for the first time. By controlling the size of nc-Si formed in SiO sublayer from 3.5 to 1.5 nm, the PL peak blueshifts from 457 to 411 nm. Combining the analysis of TEM, Raman and absorption measurement, this paper attributes the blue PL to multiple luminescent centres at the interface of nc-Si and SiO2.     

Continuous-wave mid-infrared intracavity singly resonant optical parametric oscillator based on periodically poled lithium niobate

This paper reports a continuous-wave （CW） mid-infrared intracavity singly resonant optical parametric oscillator based on periodically poled lithium niobate （PPLN） pumped by a diode-end-pumped CW Nd：YVO4 laser. Considering the thermal lens effects, it adopted an optical ballast lens and the near-concentric cavity for better operation. At the PPLN＇s grating period of 28.5 μm and the temperature of 140℃, the maximum idler output power of 155 mW at 3.86 μm has been achieved when the 808 nm pump power is 8.5 W, leading to an optical-to-optical conversion efficiency of 1.82%.     

Re-research on the size of proto-neutron star in core-collapse supernova

The electron capture timescale may be shorter than hydrodynamic timescale in inner iron core of core-collapse supernova according to a recent new idea. Based on the new idea, this paper carries out a numerical simulation on supernova explosion for the progenitor model Ws15M. The numerical result shows that the size of proto-neutron star has a significant change （decrease about 20%）, which may affects the propagation of the shock wave and the final explosion energy.     

Line intensities of the asymptotic asymmetric-top radical HO2 at high temperatures

The total internal partition sums were calculated in the product approximation at temperatures up to 5000 K for the asymptotic asymmetric-top HO2 molecule. The calculations of the rotational partition function and the vibrational partition function were carried out with the rigid-top model and in the harmonic oscillator approximation, respectively. Our values of the total internal partition sums are consistent with the data of HITRAN database with -0.14% at 296 K. Using the calculated partition functions, we have calculated the line intensities of υ2 band of HO2 at several high temperatures. The results showed that the calculated line intensities are in very good agreement with those of HITRAN database at temperatures up to 3000 K, which provides a strong support for the calculations of partition functions and line intensities at high temperatures. Then we have extended the calculation to higher temperatures. The simulated spectra of υ2 band of the asymptotic asymmetric-top HO2 molecule at 4000 and 5000 K are also obtained.     

1-W, high-repetition-rate room temperature operation of mid-infrared optical parametric oscillator based on periodically poled MgO-doped LiNbO

In this paper a high-repetition-rate mid-infrared （mid-IR） optical parametric oscillator based on periodically poled MgO-doped LiNbO3 （PPMgLN） at room temperature was demonstrated. The maximum average mid-IR output power at 3.63μm was 1.02 W with the repetition rate of 60kHz and corresponding efficiency from the pump to the idler was 26.7%. The temperature tuning and the period tuning characteristics were also discussed.     

Surface rumples and band gap reductions of cubic BaZrO3 （001） surface studied by means of first-principles calculations

Electronic properties of the （001） surface of cubic BaZrO3 with BaO and ZrO2 terminations have been studied using first-principles calculations. Surface structure, partial density of states, band structure and surface energy have been obtained. We find that the largest relaxation appears in the first layer of atoms, and the relaxation of the BaO-terminated surface is larger than that of the ZrO2-terminated surface. The surface rumpling of the BaO-terminated surface is also larger than that of the ZrO2-terminated surface. Results of surface energy calculations reveal that the BaZrO3 surface is likely to be more stable than the PbZrO3 surface.     

Ab initio study of oxygen-vacancy LaAlO3（001） surface

Density functional theory is used to investigate the surface structures and the energies of two possible terminated LaAlO3 （001） surfaces with oxygen vacancies, i.e. LaO- and AlO2-terminated surfaces. The large displacements of ions, deviated from their crystalline sites, can lead to the formation of the surface rumpling. From thermodynamics analysis, the AlO2-terminated surface with oxygen-vacancies is less stable than the LaO-terminated one. Some states in the gap lie under the Fermi level by about -1eV in the LaO-terminated surface with oxygen vacancies. For the AlO2- terminated oxygen-vacancy surface, some O 2p states move into the mid-gap region and become partially unoccupied. The two types of termination surfaces exhibit conduction related to oxygen vacancies. Our results can contribute to the application of LAO films to high dielectric constant materials.     

Preparation and luminescence characteristics of Eu^2＋ activated silicate phosphor

This paper synthesizes the Sr2SiO4：Eu^2＋ phosphor by high temperature solid-state reaction. The emission spectrum of Sr2SiO4 ： Eu^2＋ shows two bands centred at 480 and 547 nm, which agree well with the calculation values of emission spectrum, and the location of yellow emission of Sr2SiO4 ： Eu^2＋ is influenced by the Eu^2＋ concentration. The excitation spectrum for 547 nm emission has two bands at 363 and 402 nm. The emission spectrum of white light emitting diodes （w-LEDs） based on Sr2SiO4 ： Eu^2＋ phosphor ＋ InGaN LED was investigated.     

Semiclassical calculation of Rydberg He2^＋ molecular of recurrence spectra ion in a magnetic field

Making use of the molecular closed-orbit theory and a new model potential for the Rydberg molecule, we have calculated the recurrence spectra of He^2＋ molecular ion in a magnetic field for different quantum defects. The Fourier transform spectra of He^2＋ molecular ion may be used to perform a direct comparison between peaks in the spectra and the scaled action values of closed orbits of the excited electron in external fields. We find that the spectral modulations can be analysed in terms of the scattering of the excited electron on the molecular core. Unlike the case of the Rydberg atom where the elastic scattering is predominant, modulations produced by inelastic scattering are also vital to the photoabsorption spectrum of the Rydberg molecule. Our results are in good agreement with the quantum results, which suggests that our method is correct.     

A b initio calculation of the growth of Te nanorods and Bi2Te3 nanoplatelets

In this paper the growth mechanism of a Te/Bi2Te3 novel structure is studied by ab-initio calculations. The results show that the growth of Te nanorods is determined by the adsorption energy of Te atoms on different crystalline Te surfaces. The adsorption energy of Te on the Te （001） surface is 3.29 eV, which is about 0.25 eV higher than that of Te on the Te （110）. This energy difference makes the preferential growth direction along the 〈 001 〉 direction. In addition, the higher surface energy of Bi2Te3 （110） and the lattice misfit between crystalline Bi2We3 and Te along 〈 001 〉 direction are considered to explain the growth of the Bi2Te3 nanoplatelets, in which Volmer-Weber model is used. The theoretical results are in agreement with experimental observation.     

Vertical rotation effect on turbulence characteristics in an open channel flow

This paper solves the three-dimensional Navier-Stokes equation by a fractional-step method with the Reynolds number Reτ=194 and the rotation number Nτ=0-0.12. When Nτ is less than 0.06, the turbulence statistics relevant to the spanwise velocity fluctuation are enhanced, but other statistics are suppressed. When Nτ is larger than 0.06, all the turbulence statistics decrease significantly. Reynolds stress budgets elucidate that turbulence kinetic energy in the vertical direction is transferred into the streamwise and spanwise directions. The flow structures exhibit that the bursting processes near the bottom wall are ejected toward the free surface. Evident change of near-surface streak structures of the velocity fluctuations are revealed.     

Capability of Raman lidar for monitoring the variation of atmospheric CO2 profile

Lidar （Light detection and ranging） has special capabilities for remote sensing of many different behaviours of the atmosphere. One of the techniques which show a great deal of promise for several applications is Raman scattering. The detecting capability, including maximum operation range and minimum detectable gas concentration is one of the most significant parameters for lidar remote sensing of pollutants. In this paper, based on the new method for evaluating the capabilities of a Raman lidar system, we present an evaluation of detecting capability of Raman lidar for monitoring atmospheric CO2 in Hefei. Numerical simulations about the influence of atmospheric conditions on lidar detecting capability were carried out, and a conclusion can be drawn that the maximum difference of the operation ranges caused by the weather conditions alone can reach about 0.4 to 0.5km with a measuring precision within 30ppmv. The range of minimum detectable concentration caused by the weather conditions alone can reach about 20 to 35 ppmv in vertical direction for 20000 shots at a distance of 1 km on the assumption that other parameters are kept constant. The other corresponding parameters under different conditions are also given. The capability of Raman lidar operated in vertical direction was found to be superior to that operated in horizontal direction. During practical measurement with the Raman lidar whose hardware components were fixed, aerosol scattering extinction effect would be a significant factor that influenced the capability of Raman lidar. This work may be a valuable reference for lidar system designing, measurement accuracy improving and data processing.     

Formation of high density TiN nanocrystals and its application in non-volatile memories

Non-volatile memory based on TiN nanocrystal （TiN-NC） charge storage nodes embedded in SiO2 has been fabricated and its electrical properties have been measured. It was found that the density and size distribution of TiN-NCs can be controlled by annealing temperature. The formation of well separated crystalline TiN nano-dots with an average size of 5 nm is confirmed by transmission electron microscopy and x-ray diffraction, x-ray photoelectron spectroscopy confirms the existence of a transition layer of TiNxOy/SiON oxide between TiN-NC and SiO2, which reduces the barrier height of tunnel oxide and thereby enhances programming/erasing speed. The memory device shows a memory window of 2.5V and an endurance cycle throughout 10^5. Its charging mechanism, which is interpreted from the analysis of programming speed （dVth/dt） and the gate leakage versus voltage characteristics （Ig vs Vg）, has been explained by direct tunnelling for tunnel oxide and Fowler Nordheim tunnelling for control oxide at programming voltages lower than 9V, and by Fowler-Nordheim tunnelling for both the oxides at programming voltages higher than 9V.     

Molecular dynamics of MgSiO3 perovskite melting

The melting curve of MgSiO分子动力学 MgSiO3钙钛矿 熔化温度 高压melting temperature, molecular dynamics, high pressureProject supported by the National Natural Science Foundation of China (Grant Nos 10274055 and 10376021),the Natural Science Foundation of Gansu Province, China (Grant No 3ZS051-A25-027) and the Scientific Research Foundation of Education Bureau of Gansu Province, China (Grant No 0410-01).2005-01-125/8/2005 12:00:00 AMThe melting curve of MgSiO3 perovskite is simulated using molecular dynamics simulations method at high pressure. It is shown that the simulated equation of state of MgSiO3 perovskite is very successful in reproducing accurately the experimental data. The pressure dependence of the simulated melting temperature of MgSiO3 perovskite reproduces the stability of the orthorhombic perovskite phase up to high pressure of 130GPa at ambient temperature, consistent with the theoretical data of the other calculations. It is shown that its transformation to the cubic phase and melting at high pressure and high temperature are in agreement with recent experiments.     

Self-organization effect in poly（3-hexylthiophene）： methanofullerenes solar cells

This paper studies the self-organization of the polymer in solar cells based on poly（3-hexylthiophene）： [6, 6]-phenyl C61-butyric acid methyl ester by controlling the growth rate of active layer. These blend films are characterized by UV-vis absorption spectroscopy, charge-transport dark J - V curve, x-ray diffraction pattern curve, and atomic force microscopy. The results indicate that slowing down the drying process of the wet films leads to an enhanced selforganization, which causes an increased hole transport. Increased incident light absorption, higher carrier mobility, and balanced carrier transport in the active layer explain the enhancement in the device performance, the power conversion efficiency of 3.43% and fill factor up to 64.6% are achieved under Air Mass 1.5, 100 mW/cm^2.     

Light scattering of nanocrystalline TiO2 film used in dye-sensitized solar cells

This paper studies the light scattering and adsorption of nanocrystalline TiO2 porous films used in dye-sensitized solar cells composed of anatase and/or rutile particles by using an optical four-flux radiative transfer model. These light properties are difficult to measure directly on the functioning solar cells and they can not be calculated easily from the first-principle computational or quantitative theoretical evaluations. These simulation results indicate that the light scattering of 1 25 nm TiO2 particles is negligible, but it is effective in the range of 80 and 180 nm. A suitable mixture of small particles （10 nm radius）, which are resulted in a large effective surface, and of larger particles （150 nm radius）, which are effective light scatterers, have the potential to enhance solar absorption significantly. The futile crystals have a larger refractive index and thus the light harvest of the mixtures of such larger rutile and relatively small anatase particles is improved in comparison with that of pure anatase films. The light absorption of the 10μm double-layered films is also examined. A maximal light absorption of double-layered film is gotten when the thickness of the first layer of 10 urn-sized anatase particles is comparable to that of the second larger rutile layer.     

Single output LD end-pumped passively mode-locked Nd:YVO4 laser with semiconductor saturable absorber mirror

A quarter-wave plate and the thin film polarizer(TFP) are used for the LD end-pumped passively mode-locked Nd:YVO4 laser with semiconductor saturable absorber mirror(SESAM) to obtain a single beam output with a total power of 4.8 W.An optical-optical efficiency is achieved to be 24% for a stable CW mode-locking operation at 1064 nm,with a pulse repetition rate of 70 MHz and pulse width of 16 ps.The multipulse in the pulse sequence is eliminated for reaching a peak power as high as 4 kW.     

Equilibrium geometries and electronic properties of BenLi （n=2-15） clusters from first principles

This paper studies the equilibrium geometries and electronic properties of Ben and BenLi clusters, up to n=15, by using density-functional theory（DFT） at B3LYP/6-31G（d） level. The lowest-energy structures of Ben and BenLi clusters were determined. The results indicate that a single lithium impurity enhances the stability and chemical reactivity of the beryllium clusters. It finds that the geometries of the host clusters change significantly after the addition of the lithium atom for n ≥8. The lithium impurity prefers to be on the periphery of beryllium clusters, and occupies vertex sites. Both Be4Li, Be9Li, and Be13Li were found to be particularly stable with higher average binding energy, local peaks of second-order energy difference and fragmentation energies. For all the BenLi clusters studied, we found charge transfers from the Li to Be site and co-existence of covalent and metallic bonding characteristics.     

Coalescence of heteroclusters Au767 and Ag767: a molecular-dynamics study

This paper studies the coalescence of heteroclusters Au767 and Ag767 by using molecular dynamics with the embedded atom method, where layer atomic energy is employed to describe the potential energy variation of per atom in different layers along radial direction. The results show that the coalescence is driven by releasing the atomic energy of the coalesced zone. The deformation, which is induced by substitutional and vacancy diffusion during the coalescence, makes the coalesced cluster disorder. If the summation of the thermal energy and the released atomic energy is large enough to keep the disorder state, the clusters form a metastable liquid droplet; otherwise, the clusters coalesce into a solid cluster when the coalesced cluster reaches the equilibrium state, and the coalesced cluster experiences liquid to solid ordering changes during the coalescence of a solid Au767 with a liquid Ag767 and a liquid Au767 with a liquid Ag767. The centre of figure of the cluster system is shifted during the coalescence process, and higher coalescence temperature causes larger shift degree.     

Effect of magnetic field on the spin-Peierls transition in single-crystal CuGeO

This paper reports that high quality CuGeO3 single crystals were successfully grown by floating-zone technique and the magnetic property was studied. The temperature dependence of magnetic susceptibility below the spin-Peierls （SP） transition temperature （Tsp） under magnetic fields applying along both the a- and c-axis direction can be fitted well by a model of noninteracting dimmers. The spin gap derived from the fitting is consistent with other reports. There is a very weak anisotropy in the fitting parameters for different directions, which should be expected from a SP system. A small upturn in susceptibility at low temperature due to paramagnetic impurities and/or defects can be observed. A suppression of the upturn by magnetic field is first discovered in this system and the possible origins for this suppression are discussed.