First-principles Study of Single Tin-phthalocyanine Molecule on Ag（111） Surface

Adsorption behavior and electronic structure of tin-phthalocyanine (SnPc) on Ag(111) surface with Sn-up and Sn-down conformations are investigated using first-principles calculations. Two predicted adsorption configurations agree well with the experimentally determined structures. SnPc molecule energetically prefers to adsorb on Ag(111) surface with Sn-down conformation. The energy required to move the central Sn atom through the frame of a phthalocyanine molecule, switching from the Sn-up to Sn-down conformation, is about 1.68 eV. The simulated scanning tunneling microscopy images reproduce the main features of experimental observations. Moreover, the experimentally proposed hole attachment mechanism is verified based on the calculated density of states of SnPc on Ag(111) with three different adsorption configurations.

First-Principles Study of Structural Stabilities, Electronic and Optical Properties of SrF2 under High Pressure

An investigation of structural stabilities, electronic and optical properties of SrF2 under high pressure is conducted using a first-principles calculation based on density functional theory （DFT） with the plane wave basis set as implemented in the CASTEP code. Our results predict that the second high-pressure phase of SrF2 is of a Ni2In- type structure, and demonstrate that the sequence of the pressure-induced phase transition of SrF2 is the fluorite structure （Fm3m） to the PbC12-type structure （Pnma）, and to the Ni2In-type phase （P63/mmc）. The first and second phase transition pressures are 5. 77 and 45.58 GPa, respectively. The energy gap increases initially with pressure in the Fm3m, and begins to decrease in the Pnma phases at 30 GPa. The band gap overlap metallization does not occur up to 210 GPa. The pressure effect on the optical properties is discussed.

Optical and Electrical Properties of ZnO/CdO Composite Thin Films Prepared by Pulse Laser Deposition

ZnO/CdO composite films with different CdO contents are obtained by pulse laser deposition technique. The structural, optical and electrical properties of the composite [liras are investigated by x-ray diffraction, photolu- minescence and electrical resistivity measurements, respectively. The results show that the UV emission is at a constant peak position in the photoluminescence spectra. Meanwhile, their electrical resistivity decreases to very low level approaching to the value of the CdO film, which can be explained by the Matthiessen composite rule for resistivity. The peculiarity of low resistivity and high transnlittance in the visible region enables these Rims suitable for optoelectronic device fabrication.

Dual-Band Terahertz Left-Handed Metamaterial with Fishnet Structure

We present the design of a dual-band left-handed metamaterial with fishnet structure in the terahertz regime. Its left-handed properties are described by the retrieved effective electromagnetic parameters. We introduce an equivalent circuit which offers a theoretical explanation for the left-handed behavior of the dual-band fishnet metamaterial, and investigate its losses receiving- higher figure of mcrit, The design is beneficial to the development of frequency agile and broadband THz materials and devices＇. The dual-band fishnet metamaterial can be extended to infrared and optical frequency ranges by regulating the structural parameters.

Phase-Transition and Magnetic Moment of the Gd3＋ Ion in the Gd2Fe17 Compound

The structure and magnetic phase transitions of the Gd2Fe17 compound are investigated by using a differential thermal/thermogravimetric analyzer, x-ray diffraction, and magnetization measurements. The result shows that there are two phase structures for the Gd2Fe17 compound： the hexagonal Th2Nilr-type structure at high temperatures （above 1243℃）, and the rhombohedral Th2Zn17-type structure, respectively. A method to measure the magnetic moments of the Gd-sublattice and the Fe-sublattice in the Gd2Fe17 compound is presented. The moments of the Gd-sublattice and the Fe-sublattice in the Gd2Fe17 compound from 77 to 500 K are measured in this way with a vibrating sample magnetometer. A detailed discussion is presented.

Existence of Shear Horizontal Surface Waves in a Magneto-Electro-Elastic Material

The existence of shear horizontal surface waves in a magneto-electro-elastic （MEE） half-space with hexagonal （6mm） symmetry is investigated. The surface of the MEE half-space is mechanically free, but subjected to four types of electromagnetic boundary conditions. These boundary conditions are electrically open/magnetically closed, electrically open/magnetically open, electrically closed/magnetically open and electrically closed/magnetically dosed. It is shown that except for the electrically open/magnetically closed condition, the three other sets of electromagnetic boundary conditions allow the propagation of shear horizontal surface waves.

Bipolar Resistance Switching Characteristics of ZnO/Nb-Doped SrTiO3 Heterojunctions

An electrical pulse induced resistance switching effect in ZnO/Nb-doped SrTiO3 heterojunctions is reported. The current-voltage curves of these junctions show hysteresis. Multi-resistance states are realized by applying voltage pulses with different amplitudes, and the resistance switching effect is more remarkable at low temperatures. The junction capacitance decreases dramatically with increasing frequency. Analysis of the results suggests that the trapping-detrapping process plays an important role in the resistance switching effect.

AlGaN-Based Deep-Ultraviolet Light Emitting Diodes Fabricated on AlN/sapphire Template

We report on the growth and fabrication of deep ultraviolet （DUV） light emitting diodes （LEDs） on an AIN template which was grown on a pulsed atomic-layer epitaxial buffer layer. Threading dislocation densities in the AlN layer are greatly decreased with the introduction of this buffer layer. The crystalline quality of the AlGaN epilayer is further improved by using a low-temperature GaN interlayer between AlGaN and AlN. Electroluminescences of different DUV-LED devices at a wavelength of between 262 and 317nm are demonstrated. To improve the hole concentration of p-type AlGaN, Mg-doping with trimethylindium assistance approach is performed. It is found that the serial resistance of DUV-LED decreases and the performance of DUV-LED such as EL properties is improved.

Simulation of Light Intensification Induced by Defects of Polished Fused Silica

Light intensity distribution in the vicinity of inclusions and etched cracks in polished fused silica at wavelength scale are simulated by using the finite-difference time-domain algorithm. Light intensity enhancement factor as functions of diameter and refractive index of inclusions are investigated, more than 10 times that of incident beam is obtained in the simulation. We model the etched crack in close proximity to a real structure, which is characterized by AFM. We find that the peak light intensity of the crack is a function of its cross sectional breadth depth ratio, providing good hints for the effective processing of fused silica samples to improve the damage threshold.

Synthesis and Properties of Magnetic Composites of Carbon Nanotubes/Fe Nanoparticle

Magnetic composites of carbon nanotubes （CNTs） are synthesized by the in situ catalytic decomposition of benzene at temperatures as low as 400℃ over Fe nanoparticles （mean grain size = 26 nm） produced by sol-gel fabrication and hydrogen reduction. The yield of CNT composite is up to about 3025% in a run of 6 h. FE- SEM and HRTEM investigations reveal that one-dimensional carbon species are produced in a large quantity. A relatively high value of magnetization is observed for the composite due to the encapsulation of ferromagnetic Fe3 C and/or α-Fe. The method is suitable for the mass-production of CNT composites that contain magnetic nanoparticles.

An Improved Method of Designing Isotropic Multilayered Spherical Cloak for Electromagnetic Invisibility

The classic anisotropic spherical cloak can be mimicked by many alternating thin layers of isotropic metamaterials [Qiu et al. Phys. Rev. E 79 （2009） 047602]. We propose an improved method of designing permittivity and permeability in each isotropic layer, which eliminates the jumping of the refractive index at the interface. Multilayered spherical cloaks designed by the present method perform much better than those by Qiu et al., especially for forward scattering. It is found that the ratio of layer thickness to the operating wavelength plays an important role in achieving invisibility. The presented cloak should be discretized to at least 40 layers to meet the thickness threshold corresponding to 10% scattering.

Energy Transfer from Ce^3＋ to Eu^2＋ in LiSrBO3 and Its Potential Application in UV-LED-Based White LEDs

Ce3＋/Eu2＋ codoped LiSrBO3 phosphor is synthesized, and its luminescent characteristics are investigated. LiSrBO3：Ce3＋,Eu2＋ phosphor exhibits varied hues from blue to white and eventually to yellow by resonance-type energy transfer from Ce3＋ ion to Eu2＋ ion and tuning the relative proportion of Ce3＋/Eu2＋ properly. Energy transfer mechanism in LiSrBOa：Ce3＋, Eu2＋ phosphor is dominated by the dipole-dipole interaction, and the critical distance of the energy transfer is estimated to be about 2 nm by both spectral overlap and concentration quenching methods. Under UV radiation, white light is generated by coupling 436 and 565nm emission bands attributed to Ce3＋ and Eu2＋ radiations, respectively.

Mechanical Reinforcement and Piezoelectric Properties of PZT Ceramics Embedded with Nano-Crystalline

The double-scale lead zirconate titanate （PZT） piezoelectric ceramics were prepared by the solid state processing with PZT nano-crystalline and micro-powder. The microstructures, electrical and mechanical properties of the double-scale PZT are investigated. All the sintered ceramics exhibit a single perovskite structure and the grain size of the dou ble-scale PZT reduces due to the incorporation of PZT nano-crystalline. Compared to normal PZT, the mechanical properties increase significantly and the piezoelectric properties decrease slightly. Mechanisms responsible for the reinforcement of the double-scale PZT are discussed.

Growth and Characterization of CIS Thin Films Prepared by Ion Beam Sputtering Deposition

Copper indium diselenide （CuInSe2） thin films were prepared by ion beam sputtering Cu, In and Se targets continuously on BK7 glass substrates and the three-layer film was then annealed in the same vacuum chamber. X-ray diffraction shows that the CuInSe2 thin films have a single chalcopyrite structure with preferential （112） orientation. Scanning electron microscopy reveals that the CIS thin films consist of uniform and densely packed grain clusters. Energy dispersive x-ray spectroscopy demonstrates that the elemental composition of CIS films approaches the stochiometric composition ratios of 1：1：2. Raman measurement shows that the main peak is at about 174cm^-1 and this peak is identified as the A1 vibrational mode from chaicopyrite ordered CulnSe2. Optical transmission and absorption spectroscopy measurement reveal an energy band gap of about 1.05 eV and an absorption coefficient of 10^5 cm^-1. The film resistivity is about 0.01 Ωcm.

Effects of H on Electronic Structure and Ideal Tensile Strength of W： A First-Principles Calculation

We investigate the structure, energetics, and the ideal tensile strength of tungsten （W） with hydrogen （H） using a first-principles method. Both density of states （DOS） and the electron localization function （ELF） reveal the underlying physical mechanism that the tetrahedral interstitial H is the most energetically favorable. The firstprinciples computational tensile test （FPCTT） shows that the ideal tensile strength is 29.1 GPa at the strain of 14% along the [001] direction for the intrinsic W, while it decreases to 27.1 GPa at the strain of 12% when one impurity H atom is embedded into the bulk W. These results provide a useful reference to understand W as a plasma facing material in the nuclear fusion Tokamak.

Theoretical Studies of Optical Properties of Silver Nanoparticles

Optical properties of silver nanoparticles such as extinction, absorption and scattering efficiencies are studied based on Green＇s function theory. The numerical simulation results show that optical properties of silver nanoparticles are mainly dependent on their sizes and geometries; the localized plasmon resonance peak is red shifted when the dielectric constant of the particle＇s surrounding medium increases or when a substrate is presented. The influences of wave polarizations, the incident angles of light, the composite silver and multiply-layers on the plasmon resonance are also reported. The numerical simulation of optical spectra is a very useful tool for nanoparticle growth and characterization.

Long-Lasting Phosphorescence Properties of Pyrochlore La2Ti2O7：Pr^3＋ Phosphor

The La2Ti2O7：Pr^3＋, which emits red color luminescence upon UV light excitation, is prepared by the conventional high-temperature solid-state method and its luminescent properties are systematically investigated. X-ray diffraction, photoluminescence, afterglow emission spectra and long-lasting phosphorescence （LLP） decay curves are used to characterize this phosphor. After irradiation by a 290-nm UV light for 3 rain, the Pr^3＋-doped La2Ti2O7 phosphor emits intense red emitting afterglow from the ^1D2 →^ 3H4 transitions, and its afterglow can be seen with the naked eye in the dark clearly for more than 1 h after removal of the excitation source. The afterglow decay curve of the Pr^3＋-doped La2Ti2O7 phosphor contains a fast decay component and another slow decay one. The possible mechanism of this red light emitting LLP phosphor is also discussed based on the experimental results.

Preparation and Thermal Characterization of Diamond-Like Carbon Films

Diamond-like carbon （DLC） films are prepared on silicon substrates by microwave electron cyclotron resonance plasma enhanced chemical vapor deposition. Raman spectroscopy indicates that the films have an amorphous structure and typical characteristics. The topographies of the films are presented by AFM images. Effective thermal conductivities of the films are measured using a nanosecond pulsed photothermal reflectance method. The results show that thermal conductivity is dominated by the microstructure of the films.

Effects of Grain Boundary Barrier in ZnO/Si Heterostructure

The influence of ZnO microstructure on electrical barriers is investigated using capacitance-voltage （C - V）, current-voltage （I- V） and deep level transient spectroscopy （DLTS） measurements. A deep level center located at Ec - 0.24 eV obtained by DLTS in the ZnO films is an intrinsic defect related to Zni. The surface states in the ZnO grains that have acceptor behavior of capturing electrons from Zni defects result in the formation of grain barriers. In addition, we find that the current transport is dominated by grain barriers after annealing at 600℃ at 02 ambient. With the increment of the annealing temperature, the current transport mechanism of ZnO/Si heterostructure is mainly dominated by thermo-emission.

Nondoped Electrophosphorescent Organic Light-Emitting Diodes Based on Platinum Complexes

An undoped electrophosphorescent organic light-emitting diode is fabricated using a pure platinum（Ⅱ） （2-phenylpyridinato-N, Ca） （3-benzoyl-camphor） [（ppy）pt（bcam）] phosphorescent layer acting as the emitting layer. A maximum power efficiency Tlp of 6.621m/W and current efficiency of 14.78 cd/A at 745 cd/m2 are obtained from the device. The roll-off percentage of ηp of the pure phosphorescent phosphor layer device is reduced to 5% at a current density of 20mA/cm2, which is about 11% for conventional phosphorescent devices. The low roll-off efficiency is attributed to the phosphorescent material, which has the molecular structure of a strong steric hindrance effect.