Design and optimization of 2D photonic crystal waveguides based on silicon

The existence and properties of photonic band gaps was investigated for a square lattice of dielectric cylinders in air. Band structure calculations were performed using the transfer matrix method as function of the dielectric constant of the cylinders and the cylinder radius-to-pitch ratio r/a. It was found that band gaps exist only for transverse magnetic polarization for a dielectric contrast larger then 3.8 (index contrast >1.95). The optimum r/a ratio is 0.25 for the smallest index contrast. For silicon cylinders (n = 3.45) the widest gap is observed for r/a = 0.18. Band structure calculations as function of r/a show that up to four gaps open for the silicon structure. The effective index was obtained from the band structure calculations and compared with Maxwell–Garnett effective medium theory. Using the band structure calculations we obtained design parameters for silicon based photonic crystal waveguides. The possibility and limitations of amorphous silicon, silicon germanium and silicon-on-insulator structures to achieve index guiding in the third dimension is discussed.     

A model for the metal-to-insulator transition in V2O3

The metal-to-insulator transition in V₂O₃ is described by a model that is based on the electronic band structure of this material. The vanadium 3d-t _2g band decomposes in the trigonal symmetry into two bands, a _1g and e _π. The a _1g band consists of orbitals connecting pairs of c-axis neighbouring atoms, while the e _π band consists of orbitals in the plane perpendicular to the c-axis. The change in distance between c-axis neighbours changes the nature of the a _1g band from molecular (delocalized) to atomic (localized). The localization of the a _1g electrons causes through the atomic exchange interaction also the localization of the e _π electrons, and this localization creates a gap in the e _π band which causes the material to become insulating. This model is treated in the Hartree-Fock approximation (the ‘Excitonic’ model) at zero and finite temperatures, and various aspects of the transition, such as changes in the c/a ratio, the creation of magnetic moments, changes in covalency, the effect of pressure and the order of the transition, are investigated.     

波浪破碎气体的卷入过程及相关统计量的估计

基于实验观测,导出了波浪破碎能量耗散ε_ed、气泡云卷入深度z_b、气体卷入速率Q(z)和湍流动能耗散率ε_T(z)的表达式,在此基础上建立了一种简单、实用的气泡粒径谱参数化模式N(a,z),揭示了波浪破碎气泡云卷入过程能量耗散、气泡破碎临界Hinze特征尺度和气泡粒径谱在不同海况下的变化. 研究表明：气泡云卷入过程能量耗 关键词： 波浪破碎能量耗散 气泡云卷入深度 气泡粒径谱     

渐变带隙氢化非晶硅锗薄膜太阳能电池的优化设计

利用一维微电子-光电子结构分析软件(AMPS-1D)在AM1.5G(100 mW/cm2)、室温条件下模拟和比较了有、无渐变带隙氢化非晶硅锗(a-SiGe:H)薄膜太阳能电池的各项性能.计算结果表明:渐变带隙结构电池具有较高的开路电压(V oc)和较好的填充因子(FF),转换效率(E ff)比非渐变带隙电池提高了0.477%.研究了氢化非晶硅(a-Si:H)、氢化非晶碳化硅(a-SiC:H)和氢化纳米晶硅(nc-Si:H)三种不同材料的窗口层对a-SiGe:H薄膜太阳能电池性能的影响.结果显示:在以nc-Si:H为窗口层的电池能带中,费米能级E F已经进入价带,使得窗口层电导率及电池开路电压有所提高,又由于ITO与p-nc-Si:H的接触势垒较低,使得接触处的电场降低,更有利于载流子的收集.另一方面,窗口层与a-SiGe:H薄膜之间存在较大的带隙差,在p/i界面由于能带补偿作用形成了价带势垒(带阶)?E v,阻碍了空穴的迁移,因此我们在p/i界面引入缓冲层,使得能带补偿作用得到释放,更有利于空穴的迁移和收集,得到优化后单结渐变带隙a-SiGe:H薄膜结构太阳能电池的转换效率达到了9.104%.     

Rotational analysis of the red electronic emission spectrum of molybdenum nitride (MoN)

A system of emission bands in the red region of the optical spectrum has been identified as due to the species MoN. The system was generated by the microwave (2450 MHz) excitation of a flowing mixture of MoCl₅ and molecular nitrogen in a stream of helium but is also observed in a DC arc in air between molybdenum electrodes. One of the Q-form branches has previously been assumed to be an atomic line of Mo I. The system has been assigned as the 0, 0 band of a ⁴Π(a) → X⁴Σ⁻(a) transition, with a large zero-field splitting of the ground ⁴Σ⁻ term (86 cm⁻¹). A preliminary search has been made to detect the presence of MoN in M-type stars.     

一种具有大带隙的各向异性二维光子晶体结构

提出一种新型各向异性材料(碲)二维光子晶体结构,应用有限时域差分法,对该结构特性进行数值分析,结果表明:通过优化结构参量,该结构具有较大的绝对光子禁带,禁带宽度为0.064ω_e(ω_e=2πc/a,a为晶格常量,c为光速),且该光子晶体的带隙具有很好的稳定性.     

Temperature-induced transformations in hydrogenated and fluorinated single-wall carbon nanotubes studied by Raman scattering

Raman spectra of hydrogenated and fluorinated single-wall carbon nanotubes (SWCNTs) are measured at ambient temperature before and after heat treatment. The spectra of the as-prepared hydrogenated SWCNTs show a giant structureless band in the visible region that screens the Raman peaks related to the carbon atom vibrations. The onset of this strong band follows the excitation laser line, which is typical of hot luminescence. The intensity of the luminescence background decreases exponentially with the annealing time, while the dependence of the luminescence decay time constant on the annealing temperature is of the Arrhenius type with the activation energy E _a = 465 ± 44 meV. The luminescence background in the Raman spectra of the fluorinated SWCNTs is comparable with the Raman peak intensity and decreases exponentially with the annealing time. The dependence of the decay time constant on the temperature is again of the Arrhenius type with the activation energy E _a = 90 ± 8 meV. The appearance of hot luminescence is related to the upshift of the fundamental energy gap in functionalized SWCNTs and the structural disorder induced by random binding of hydrogen or fluorine atoms. The luminescence background disappears upon annealing in vacuum or in air after removal of hydrogen (fluorine), while the annealed samples still demonstrate large structural disorder.     

High-resolution FTIR spectroscopy of CHD279Br: ro-vibrational analysis of the v4 fundamental and determination of the ground state constants

The first high-resolution infrared spectrum of CHD₂⁷⁹Br has been investigated by Fourier transform spectroscopy in the range 940–1100 cm^?1 at an unapodised resolution of 0.0025 cm^?1. This spectral region is characterised by the v₄ (1036.8389 cm^?1) fundamental band, corresponding to the CD₂ wagging mode. The rotational structure of the a- and c-type components of the hybrid band has been extensively assigned for transitions involving values of J and K_a up to 65 and 15, respectively. The ground state constants up to the quartic centrifugal distortion terms have been obtained for the first time by ground state combination differences from 5251 assigned transitions and subsequently employed for the evaluation of the band origin and the excited state parameters of v₄. Watson’s S-reduced Hamiltonian in the I^r representation has been used in the ro-vibrational analysis. The dipole moment ratio |Δμ_a/Δμ_c| of the band has been estimated to be 1.3?±?0.1 from spectral simulations.     

Calculation and analytical representation of self-pressure and air pressure broadening coefficients of ozone spectral lines

The coefficients γ of broadening by self-pressure, and pressure of nitrogen, oxygen, and air are calculated for absorption lines of the rotational band and for the ν₂ band of the ozone molecule for temperatures 296, 252, and 212 K. The calculations are performed by the semiclassical method using rectilinear and exact trajectories for interacting molecules. It is shown that the experimental data obtained for the two bands at T = 296 K can be reconstructed better using different isotropic intermolecular interaction potentials. The experimental and calculated broadening coefficients of ozone absorption lines for the rotational band and for the ν₂ and ν₁ + ν₃ vibrational bands were used to determine the parameters of an analytical model, which permits one to calculate γ in a wide range of rotational quantum numbers, 0 ≤ J ≤ 45, 0 ≤ K _a ≤ 20, and temperatures of 200–296 K.     

Band-structure properties of photonic superlattices

The band structure of a one-dimensional periodic array composed of two different layers of dimensions a and b characterized by refractive indices n ₁ and n ₂, respectively, is investigated. Refractive indices may take on positive as well as negative values. Within the Maxwell framework and using a transfer matrix technique for one dimensional periodic eigen-problems, we have determined a general equation, which governs the photonic band structure and the density of states (DOS) of one-dimensional photonic crystals. In addition to the well-known existence of the band gaps, we show that, depending on the width relationship b/a between the layer materials, super-lattices with null photonic band gap may exist and the conditions for such occurrences are established. Furthermore, we have been able to study the so-called 〈n〉 = 0 non-Bragg gap, ground ω₀, for which the average refraction felt by the propagating radiation is null. The text was submitted by the authors in English.     

Acoustic wave focusing by two-dimensional lattice of cylinders in air

A sound source (3 cm in diameter) image in air, formed in the far wave zone behind a two-dimensional periodic lattice, was experimentally obtained. The lattice consisted of plane parallel rows of steel cylinders with a diameter of 1.58 cm, forming an acoustic crystal with hexagonal structure, The crystal lattice constant (a = 2.14 cm) is smaller than the emission wavelength in air (∼ 3.4 cm). The relations between the emission wavelength and lattice parameters were selected according to model calculation in the second transmission band of the crystal at its negative refractive index n = −0.7. The lateral size of the focused (over the sound pressure distribution) image of the sound source is close to the emission wavelength. A distinctive feature of the experiment is the formation of such a sharply focused image under conditions of an extremely small output aperture (the beam diameter at the acoustic crystal output did not exceed 2.5 acoustic wavelengths in air). It can be considered that the flat acoustic lens is realized. Possible explanations of the observed effect are discussed.     

Jet Spectroscopy of theD12B1–D01B1Transition of thep-Cyanobenzyl Radical

We have generated thep-cyanobenzyl radical in supersonic free expansion, and measured the vibrationally and rotationally resolved laser induced fluorescence (LIF) excitation spectra and the LIF dispersed spectra from the single vibronic levels (SVL) in the green-blue region. The lowest energy band at 20 738 cm⁻¹with the strongest intensity in the excitation spectrum has been assigned to the 0⁰₀band of the visible spectrum, on the basis of the vibronic structures in the SVL dispersed spectra. Based on the band type of the 0⁰₀band,a-type, determined from the rotationally resolved LIF excitation spectrum, we have definitely assigned the visible band to theD₁2²B₁–D₀1²B₁electronic transition. We have found, on the grounds of the vibrational analysis of the dispersed spectra, that the vibronic structure of the 2²B₁–1²B₁electronic transition of the benzyl type is characterized by totally symmetric fundamental modes, 1, 8a, and 9a.     

On some new effect of laser ray propagation in atmospherik air

The laser beam space uncertainty σ was measured during ray propagation in atmospheric air (a) and in atmospheric air inside the tube (t) with both ends closed by optically transparent windows. For the studied case of the 70 m passed distance, the sigma values were discovered to differ greatly: σ _a /σ _t ≈ 100 ^x . The observed effect may represent a physical basis for the creation of an extended laser ray to be used as a coordinate axis in the high-precision metrology when assembling a big-length research equipment (accelerators, detectors, etc.) or in civil engineering tasks.     

关于Zn1-xBexO电子结构和光学性质的研究

采用基于密度泛函理论和平面波赝势技术的CASTEP程序对Zn_1-xBe_xO合金电子结构和光学性质进行了计算.当0≤x≤1,其带隙从0.963 eV变化到7.293 eV.分析了晶格畸变和能带间排斥效应对带隙的影响.当Be含量x=0.125,0.25,0.375,0.5,0.625,0.75时,a/b轴压应变控制着带隙变化;当x=0.875,1时,c轴压应变控制着带隙变化.能带间的p-d排斥影响价带顶变动,Γ_1v与Γ_1c之间排斥影响导带底变动.这些能带间的排斥效应被用来分析Zn_1-xBe_xO带隙变动.另外,也分析了Zn_1-xBe_xO介电函数虚部ε₂. 关键词： 带结构 光学性质 应变 排斥     

掺Cd氧化锌的电子结构及相结构稳定性的第一性原理研究

采用基于密度泛函理论结合投影缀加平面波方法的VASP软件包,在考虑所有掺杂原子构型的前提下,对Cd掺杂ZnO合金的晶格常数、禁带宽度、电子态密度和形成焓进行了计算,分析了Cd含量和掺杂原子构型对纤锌矿wz-Zn_1-xCd_xO合金的电子结构和结构稳定性的影响.计算结果表明:随着Cd含量的不断增加,纤锌矿ZnCdO合金的平均晶格常数a,c均线性增加,但c/a的比值不会发生显著的变化;纤锌矿ZnCd 关键词： 密度泛函理论 ZnCdO合金 电子结构 形成焓     

Radiation dose and image quality in K‐edge subtraction computed tomography of lung in vivo

K‐edge subtraction computed tomography (KES‐CT) allows simultaneous imaging of both structural features and regional distribution of contrast elements inside an organ. Using this technique, regional lung ventilation and blood volume distributions can be measured experimentally in vivo. In order for this imaging technology to be applicable in humans, it is crucial to minimize exposure to ionizing radiation with little compromise in image quality. The goal of this study was to assess the changes in signal‐to‐noise ratio (SNR) of KES‐CT lung images as a function of radiation dose. The experiments were performed in anesthetized and ventilated rabbits using inhaled xenon gas in O₂ at two concentrations: 20% and 70%. Radiation dose, defined as air kerma (K_a), was measured free‐in‐air and in a 16 cm polymethyl methacrylate phantom with a cylindrical ionization chamber. The dose free‐in‐air was varied from 2.7 mGy to 8.0 Gy. SNR in the images of xenon in air spaces was above the Rose criterion (SNR > 5) when K_a was over 400 mGy with 20% xenon, and over 40 mGy with 70% xenon. Although in human thorax attenuation is higher, based on these findings it is estimated that, by optimizing the imaging sequence and reconstruction algorithms, the radiation dose could be further reduced to clinically acceptable levels.     

FTIR spectrum of vinyl fluoride near 3.6 μm: rovibrational analysis of the ν4+ν7 band and modelling Coriolis resonances in a seven-level polyad

ABSTRACT

The Fourier transform infrared (FTIR) spectrum of vinyl fluoride, H₂C=CHF, has been widely investigated in the region of the ν₄+ν₇ combination band around 2800 cm^?1 at a resolution of 0.005 cm^?1. This vibration of A' symmetry gives rise to an a/b-hybrid band with a predominant a-type component. The rovibrational structure is strongly perturbed and the analysis has been rather complicated since this combination band is involved at least in a seven-level interacting polyad, including the ν₈+2ν₁₀, 2ν₈+ν₁₀, 2ν₇+ν₉, ν₇+ν₈+ν₁₂, ν₅+ν₉+ν₁₀ and ν₇+ν₁₀+ν₁₂ vibrational states. The study has been further complicated by the absence of transitions coming from the perturbers that were considered as dark states. The spectral analysis resulted in the identification of 936 transitions with J" ≤ 46 and K_a" ≤ 11, all belonging to the a-type component. Most of the assigned data have been fitted using the Watson's A-reduction Hamiltonian in the I^r representation and proper Coriolis perturbation operators. The model employed includes seven different resonances within a complex polyad resonant system and a set of spectroscopic constants for the ν₄+ν₇ combination band, for the dark states, and Coriolis coupling coefficients have been determined.     

Liesegang patterns: Complex formation of precipitate in an electric field

Formation of 1D Liesegang patterns was studied numerically in precipitation and reversible complex formation of precipitate scenarios in an electric field. The Ostwald’s supersaturation model reported by Buki, Kárpáti-Smidróczki and Zrínyi (BKZ model) was extended further. In the presence of an electric field the position of the first and the last bands (X _n) measured from the junction point of the outer and the inner electrolytes can be described by the functionX _n =a ₁τ _n ^1/2 +a ₂τ_n +a ₃, where τ_n is the time elapsed until the nth band formation,a ₁,a ₂ anda ₃ are constants. The variation of the total number of bands with different electric field strengths (ε) has a maximum. For higher ε one can observe a moving precipitation zone that becomes wider due to precipitation and reversible complex formation.     

Band mixing in narrow gap semiconductors

The interaction of conduction and valence bands in narrow gap semiconductors such as InSb and HgCdTe influences the position and width of subband energy levels in space-charge layers. While a nonzero width can only occur if electrons from the conduction band can tunnel into approximately degenerate states of the valence band the level shifts due to band mixing are always present. We present a Green's function treatment which allows in a simple way to discuss the dependence of band mixing effects on the parameters of thek·p-Hamiltonian in particular the band gap. The essential qualitative feature of the level shifts is adecrease of subband energy separation withdecreasing effective mass. This agrees with recent experimental results for Hg_1-x Cd _x Te.     

HEAT TRANSFER TO TWO-PHASE AIR–VISCOELASTIC FLUID FLOWS OVER A HOT CYLINDER

Over a range of 70 < Re _a < 9,600, 7 < Pr _a < 130, 0 < β < 0.12, and 0.7 < n < 1, circumferential wall temperatures for air–water and air–aqueous polymer (viscoelastic) solution flows over a horizontal cylinder were measured experimentally. The 2.5-cm-diameter and 7.5-cm-long cylinder was heated by passing direct electric current through it. The peripherally averaged heat transfer coefficient for relatively dilute viscoelastic–air solutions, at any fixed flow rate of liquid phase, increases with β. Such increase is more pronounced at lower flow rates of liquid phase. For relatively more elastic solutions, the two-phase heat transfer decreases with increasing β. Such reduction is more pronounced at higher flow rates of liquid phase. A new correlation is proposed for predicting the Nusselt number for air–viscoelastic fluid flows over a heated cylinder in cross flow.