Total band absorptance,emissivity, and absorptivity of the pure rotational band of water vapor

Based upon the exponential wide band model, an analytical expression is derived for the total band absorptance of the pure rotational band of water vapor. It is shown that the usual band absorptance expressions, which are based on this model, are inaccurate for this band. The use of the total band absorptance in computing the emissivity and absorptivity is also considered. Representations of these functions is achieved within a simple analytical framework.     

第一性原理研究Ni、V、Zr、N、P、S单掺杂及其共掺杂锐钛矿物相TiO_2的电子结构和吸收光谱

采用基于密度泛函理论(density functional theory,DFT)的Castep(MS 5.5)软件包进行计算,计算方法为广义梯度近似(generalized gradient approximation,GGA)下的Predew-Burke-Ernzerhof交换关联泛函和投影缀加平面波方法,构建2×2×1锐钛矿相二氧化钛单掺杂Ni、V、Zr、W等金属原子及N、P、S等非金属原子的晶胞模型,对掺杂锐钛矿相二氧化钛的能带结构、态密度和吸收光谱进行了计算.计算结果表明:Ni、V、Zr、W、P、N、S单掺杂二氧化钛的带隙宽度,除了W元素,其它掺杂元素都使带隙变窄,吸收光谱发生一定程度的红移.同时计算结果也表明,在金属和非金属共掺杂的作用下,由于共掺杂元素的引入,均使得带隙降低,其中P-V和S-Ni共掺杂的带隙最小,光学性质显示S-Ni共掺杂吸收边带最宽,对可见光的利用率最高,理论上S-Ni共掺杂锐钛矿二氧化钛具有良好的光致阴极保护效果.     

Comodulation masking release for various monaural and binaural combinations of the signal, on-frequency, and flanking bands

The threshold for a signal masked by a narrow band of noise centered at the signal frequency (the on-frequency band) may be reduced by adding to the masker a second band of noise (the flanking band) whose envelope is correlated with that of the first band. This effect is called comodulation masking release (CMR). These experiments examine two questions. (1) How does the CMR vary with the number and ear of presentation of the flanking band(s)? (2) Is it possible to obtain a CMR when a binaural masking level difference (BMLD) is already present, and vice versa? Thresholds were measured for a 400-ms signal in a continuous 25-Hz-wide noise centered at signal frequencies (fs) of 250, 1000, and 4000 Hz. This masker was presented either alone or with one or more continuous flanking bands whose envelopes were either correlated or uncorrelated with that of the on-frequency band; their frequencies ranged from 0.5fs to 1.5fs. CMRs were measured for six conditions in which the signal, the on-frequency band, and the flanking band(s) were presented in various monaural and binaural combinations. When a single flanking band was used, the CMR was typically around 2-3 dB. The CMR increased to 5-6 dB if an additional flanking band was added. The effect of the additional band was similar whether it was in the same ear as the original band or in the opposite ear. At the lowest signal frequency, a large CMR was observed in addition to a BMLD and vice versa. At the highest signal frequency, the extra release from masking was small. The results are interpreted in terms of the cues producing the CMR and the BMLD.     

First-principles study of structural,electronic, and optical properties of ZnSnO3

The structural, electronic, and optical properties of ZnSnO₃ were investigated using density functional theory within the generalized gradient approximation. The structure parameters obtained agree well with the experimental results. The electronic structures indicate that ZnSnO₃ is a semiconductor with a direct band gap of 1.0 eV. The calculated optical spectra can be assigned to contributions of the interband transitions from valence band O 2p levels to conduction band Sn 5s levels or higher conduction band Zn 3d levels in the low-energy region, and from O 2p to Sn 5p or Zn 4p conduction band in the high-energy region.     

StimulatedC'-emission of Ag−-centers in KI,RbBr, and CsBr

Stimulated emission around 335 nm in theC' emission band of Ag^– centers in KI, RbBr, and CsBr has been observed at low temperatures and the gain coefficient in the band maximum has been determined. Laser action has been demonstrated using a simple broad band cavity.     

Electronic properties of chalcopyrite CuAlX2(X=S,Se,Te) compounds

We present results of the band structure and density of states for the chalcopyrite compounds CuAlX₂ (X=S,Se,Te) using the state-of-the-art full potential linear augmented plane wave (FP-LAPW) method. Our calculations show that these compounds are direct band gap semiconductors. The energy gap decreases when S is replaced by Se and Se replaced by Te in agreement with the experimental data. The values of our calculated energy gaps are closer to the experimental data than the previous calculations. The electronic structure of the upper valence band is dominated by the Cu-d and X-p interactions. The existence of Cu-d states in the upper valence band has significant effect on the optical band gap.     

Cu-X(X=B, Al, Ga, In)共掺杂对ZnS可见光吸收的影响

ZnS能够用于光解水制氢,但是由于ZnS带隙较宽在一定程度上制约了可见光的吸收。为了减小闪锌矿ZnS的带隙宽度,增加对可见光的吸收,采用密度泛函理论研究了Cu-X(X=B, Al, Ga, In)共掺杂对ZnS电子结构和可见光吸收的影响。计算结果表明Cu-X(X=B, Al, Ga, In)共掺杂ZnS的结合能都是负值,都属于稳定结构;掺杂使得闪锌矿ZnS的带隙宽度由2.9eV分别减小到2.68eV、2.41 eV、2.18 eV、1.82 eV,导致了吸收谱和光导产生红移,有利于可见光的吸收;掺杂后导带底向低能级方向移动,同时在禁带中产生p-d杂化能级,导致了带隙宽度减小,有利于可见光的吸收和阻止光生载流子的复合;最后掺杂ZnS的带边位置满足水解制氢的条件,可用于制造光催化剂。综上所述Cu-X(X=B, Al, Ga, In)共掺杂ZnS有利于可见光的吸收。     

Monaural envelope correlation perception, revisited: effects of bandwidth, frequency separation, duration, and relative level of the noise bands

This article presents the results of two experiments investigating performance on a monaural envelope correlation discrimination task. Subjects were asked to discriminate pairs of noise bands that had identical envelopes (referred to as correlated stimuli) from pairs of noise bands that had envelopes which were independent (uncorrelated stimuli). In the first experiment, a number of stimulus parameters were varied: the center frequency of the lower frequency noise band in a pair, f1; the frequency separation between component noise bands; the duration of the stimuli; and the bandwidth of the component noise bands. For a long stimulus duration (500 ms) and a relatively wide bandwidth (100 Hz), subjects could easily discriminate correlated from uncorrelated stimuli for a wide range of frequency separations between the component noise bands. This was true both when f1 was 350 Hz, and when f1 was 2500 Hz. In each case, narrowing the bandwidth to 25 Hz, or shortening the duration to 100 ms, or both, made the task more difficult, but not impossible. In the second experiment, the level of the higher frequency noise band in a pair was varied. Performance did not decrease monotonically as the level of this band was decreased below the level of the other band, and only showed marked impairment when the level of the higher frequency band was at least 60 dB below that of the lower frequency band. The pattern of results in these two experiments is different from that which is obtained when the same stimulus parameters are varied in experiments investigating comodulation masking release (CMR). This suggests that the mechanisms underlying CMR and those underlying the discrimination of envelope correlation are not identical.     

Structure,Electronic, and Mechanical Properties of Three Fully Hydrogenation h-BN:Theoretical Investigations

The structural, electronic, elastic, mechanical properties and stress-strain relationship of chair, boat, and stirrup conformers of fully hydrogenated h-BN(fh-BN) are investigated in this work using the Perdew-Burke-Ernzerhof(PBE) function in the frame of density functional theory. The achieved results for the lattice parameters and band gaps of three conformers in this research are in good accordance with other theoretical results. The band structures of three conformers show that the chair, boat, and stirrup are direct band gap with a band gaps of(3.12, 4.95, and4.95 e V), respectively. To regulate the band structures of fh-BN, we employ a hybrid functional of Heyd-ScuseriaErnzerhof(HSE06) calculations and the band gaps are 3.84(chair), 6.12(boat), and 6.18 e V(stirrup), respectively.The boat and stirrup fh-BN exhibits varying degrees of mechanical anisotropic properties with respect to the Young's modulus and Poisson's ratio, while the chair fh-BN exhibits the mechanical isotropic properties. Furthermore, tensile strains are applied in the armchair and zigzag directions related to tensile deformation of zigzag and armchair nanotubes,respectively. We find that the ultimate strains in zigzag and armchair deformations in stirrup conformer are 0.34 and0.25, respectively, larger than the strains of zigzag(0.29) and armchair(0.18) deformations in h-BN although h-BN can surstain a surface tension up to the maximum stresses higher than those of three conformers of fh-BN. Furthermore, the band gap energies in three conformers can be modulated effectively with the biaxial tensile strain.     

FP-LMTO calculations of the structural,elastic, thermodynamic,and electronic properties of the ideal-cubic perovskite BiGaO3

Using the first-principles full-potential linear muffin-tin orbital method within the local density approximation, we have studied the structural, elastic, thermodynamic, and electronic properties of the ideal-cubic perovskite BiGaO₃. It is found that this compound has an indirect band gap. The valence band maximum (VBM) is located at Γ-point, whereas the conduction band minimum (CBM) is located at X-point. The pressure and volume dependences of the energy band gaps have been calculated. The elastic constants at equilibrium are also determined. We derived the bulk and shear moduli, Young’s modulus, and Poisson’s ratio. The thermodynamic properties are predicted through the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. The variation of the bulk modulus, heat capacities, and Debye temperature with pressure and temperature are successfully obtained.     

Mode softening, ferroelectric transition, and tunable photonic band structures in a point-dipole crystal

We study the photonic band structure of cubic crystals of point dipoles. It is shown that in contrast to earlier claims these systems cannot have an omnidirectional photonic band gap. For sufficiently large plasma frequencies, however, they exhibit softening of photonic bands, leading to (anti)ferroelectric ordering of the dipoles and the possibility to open and tune directional band gaps by external electric fields. The model studied may be realized through lattices of quantum dots.     

Structural,electronic,and optical properties of hexagonal and triangular SiC NWs with different diameters

Silicon carbide(SiC) is a wideband gap semiconductor with great application prospects,and the SiC nanomaterials have attracted more and more attention because of their unique photoelectric properties.According to the first-principles calculations,we investigate the effects of diameter on the electronic and optical properties of triangular SiC NWs(T-NWs)and hexagonal SiC NWs(H-NWs).The results show that the structure of H-NWs is more stable than T-NWs,and the conduction band bottom of H-NWs is more and more deviated from the valence band top,while the conduction band bottom of T-NWs is closer to the valence band top.What is more,H-NWs and T-NWs have anisotropic optical properties.The result may be helpful in developing the photoelectric materials.     

Design, Fabrication, and Measurement of Two-Dimensional Photonic Crystal Slab Waveguides

Two-dimensional photonic crystal slab waveguides on SOI wafer are designed and fabricated. Photonic band gap, band gap guided mode, and index guided mode are observed by measuring the transmission spectra. The experimental results are in good agreement with the theoretical ones.     

Analysis of the Effects of Protic,Aprotic, and Multi-Component Solvents on the Fluorescence Emission of Naphthalene and its Exciplex with Triethylamine

The emission spectra of naphthalene (NP)–triethylamine (TEA) systems were measured under steady-state illumination conditions in some protic and aprotic solvent-tetrahydrofuran (THF) mixtures. The fluorescence spectrum of the NP–TEA system in THF could be separated into two component bands (band A at 329 nm (fluorescence of NP) and band B at 468 nm (emission from an intermolecular exciplex)). The intensities of bands A and B decreased with increasing solvent polarity. The intensity of band B also decreased owing to the hydrogen-bonding interaction between TEA and protic solvents, but in this case the intensity of band A increased. The decrease in the intensity of band A with increasing solvent polarity is considered to be caused by the enhanced formation of an ion-pair parallel to the formation of an exciplex with increasing solvent polarity. The decrease in the intensity of band B is considered to be caused by the enhanced formation of ion-pair both parallel to and through the formation of the exciplex. The increase in the intensity of band A and the decrease in that of band B upon the addition of protic solvents is caused by the decrease in the concentration of free TEA. Acetonitrile only has a polar effect and trichloroacetic acid only has a hydrogen-bonding (protonation) effect, while alcohols have both the effects.     

Comodulation masking release (CMR): effects of signal frequency, flanking-band frequency, masker bandwidth, flanking-band level, and monotic versus dichotic presentation of the flanking band

In experiment I, thresholds for 400-ms sinusoidal signals were measured in the presence of a continuous 25-Hz-wide noise centered at signal frequencies (fs) ranging from 250 to 8000 Hz in 1-oct steps. The masker was presented either alone or together with a second continuous 25-Hz-wide band of noise (the flanking band) whose envelope was either correlated with that of the on-frequency band or was uncorrelated; its center frequency ranged from 0.5 fs to 1.5 fs. The flanking band was presented either in the same ear (monotic condition) as the signal plus masker or in the opposite ear (dichotic condition). The on-frequency band and the flanking band each had an overall level of 67 dB SPL. The comodulation masking release, CMR (U-C), is defined as the difference between the thresholds for the uncorrelated and correlated conditions. The CMR (U-C) showed two components: a broadly tuned component, occurring at all signal frequencies and all flanking-band frequencies, and occurring for both monotic and dichotic conditions; and a component restricted to the monotic condition and to flanking-band frequencies close to fs. This sharply tuned component was small for low signal frequencies, increased markedly at 2000 and 4000 Hz, and decreased at 8000 Hz. Experiment II showed that the sharply tuned component of the CMR (U-C) was slightly reduced in magnitude when the level of the flanking band was 10 dB above that of the on-frequency band and was markedly reduced when the level was 10 dB below, whereas the broadly tuned component and the dichotic CMR (U-C) were only slightly affected. Experiment III showed that the sharply tuned component of the CMR (U-C) was markedly reduced when the bandwidths of the on-frequency and flanking bands were increased to 100 Hz, while the broadly tuned component and the dichotic CMR (U-C) decreased only slightly. The argument here is that the sharply tuned component of the monotic CMR (U-C) results from beating between the "carrier" frequencies of the two masker bands. This introduces periodic zeros in the masker envelope, which facilitate signal detection. The broadly tuned component, which is probably a "true" CMR, was only about 3 dB.     

Theoretical permittivity spectra of isoelectronic Ge, GaAs, ZnSe, and CuBr crystals

Comprehensive theoretical investigations of the electronic structure of isoelectronic Ge, GaAs, ZnSe, and CuBr crystals have been carried out. The band structure has been calculated by the LAPW method. The total and partial densities of states have been determined and the permittivity spectra have been calculated by the tetrahedron method. The nature of maxima of the ?₂ band spectra and their dependence on the chemical bond type have been determined.     

Versatile GaInO_3-sheet with strain-tunable electronic structure,excellent mechanical flexibility,and an ideal gap for photovoltaics

Due to many remarkable physical and chemical properties, two-dimensional(2D) nanomaterials have become a hot spot in the field of condensed matter physics. In this paper, we have studied the structural, mechanical, and electronic properties of the 2D GaInO_3 system by first-principles method. We find that 2D Ga InO_3 can exist stably at ambient condition. Molecular dynamic simulations show that GaInO_3-sheet has excellent thermal stability and is stable up to1100 K. Electronic structural calculations show that GaInO_3-sheet has a band gap of 1.56 eV, which is close to the ideal band gap of solar cell materials, demonstrating great potential in future photovoltaic application. In addition, strain effect studies show that the GaInO_3-sheet structure always exhibits a direct band gap under biaxial compressive strain, and as the biaxial compressive strain increases, the band gap gradually decreases until it is converted into metal. While biaxial tensile strain can cause the 2D material to transform from a direct band gap semiconductor into an indirect band gap semiconductor,and even to metal. Our research expands the application of the Ga InO_3 system, which may have potential application value in electronic devices and solar energy.     

Electronic structure of collapsed C,BN, and BC3 nanotubes

The electrical properties of single-wall C, BN, and BC₃ nanotubes in ideally rolled-up forms show a wide spectrum from truly metals to large band gap semiconductors. In the presence of radial deformations that collapse tubes, the electrical properties are severely modified such that metals turn into semiconductors and vice versa. Based on first-principles pseudopotential calculations, we find that metallic C nanotubes have a finite band gap if radial deformations break all mirror symmetries of the tubes, and that original finite gaps (∼0.5 eV) of semiconducting C and BC₃ tubes are closed by collapsing deformations. In BN tubes, band gaps can be tuned in the range 2–5 eV. On the other hand, the band gaps of armchair BN and zigzag BC₃ nanotubes are found to be insensitive to radial deformations. These new findings can be applied to design new types of nanotube-based functional devices using radial deformations.     

Graphite,Graphene, and the Flat Band Superconductivity

Superconductivity has been observed in bilayer graphene [1, 2]. The main factor that determines the mechanism of the formation of this superconductivity is the “magic angle” of twist of two graphene layers, at which the electronic band structure becomes nearly flat. The specific role played by twist and by the band flattening has been earlier suggested for explanations of the signatures of room-temperature superconductivity observed in the highly oriented pyrolytic graphite (HOPG), when the quasi two-dimensional interfaces between the twisted domains are present. The interface contains the periodic array of misfit dislocations (analogs of the boundaries of the unit cell of the Moiré superlattice in bilayer graphene), which provide the possible source of the flat band. This demonstrates that it is high time for combination of the theoretical and experimental efforts in order to reach the reproducible room-temperature superconductivity in graphite or in similar real or artificial materials.     

Experimental energy bands,exchange splittings,and lifetimes for Ni in the vicinity of the x-point

Angle-resolved photoelectron spectroscopy using synchrotron radiation has been used to determine energy band dispersions along the ΓKX and ΓX directions in nickel. A detailed picture of spin-dependent energy levels and band topology around the symmetry point X has been derived. We have measured the exchange splitting for different band symmetries and find the splitting for the X₂-S₄ band along (110) to be 0.17 eV. For the X₅-S₃ band we find a splitting of 0.33 eV which is in close agreement with the value found earlier for the Σ₂ band. This can be explained by different self-energy corrections for t_2g and e_g-type states respectively. Our values for the energy positions (inverse lifetimes) are the following: X_2↓ = ?0.04 eV (0.08 eV, X_2↑ = ?0.24 eV (0.19 eV), X_5↑ = ?0.11 eV.