Visible light absorption of (Fe,C/N) co-doped NaTaO_3: DFT+U

The effects of Fe–C/N co-doping on the electronic and optical properties of NaTaO_3 are studied with density functional theory. Our calculations indicate that mono-doped and co-doped sodium tantalate are both thermodynamically stable.The co-doping sodium tantalate can reduce the energy band gap to a greater degree due to the synergistic effects of Fe and C(N) atoms than mono-doping sodium tantalate, and has a larger optical absorption of the whole visible spectrum. The band alignments for the doped NaTaO_3 are well positioned for the feasibility of hydrogen production by water splitting. The Fe–C co-doping can enhance the absorption of the visible light and its photocatalytic activity more than Fe–N co-doping due to the different locations of impurity energy levels originating from their p–d hybridization effect.     

Optoelectronic properties analysis of silicon light-emitting diode monolithically integrated in standard CMOS IC

Si p~+n junction diodes operating in the mode of avalanche breakdown are capable of emitting light in the visible range of 400–900 nm. In this study, to realize the switching speed in the GHz range, we present a transient model to shorten the carrier lifetime in the high electric field region by accumulating carriers in both p and n type regions. We also verify the optoelectronic characteristics by disclosing the related physical mechanisms behind the light emission phenomena. The emission of visible light by a monolithically integrated Si diode under the reverse bias is also discussed. The light is emitted as spatial sources by the defects located at the p–n junction of the reverse-biased diode. The influence of the defects on the electrical behavior is manifested as a current-dependent electroluminescence.     

State-to-state dynamics of F(~2P) + HO(~2Π) → O(~3P) + HF(~1Σ~+)reaction on 1~3A〞 potential energy surface

State-to-state time-dependent quantum dynamics calculations are carried out to study F(~2P) + HO(~2Π) → O(~3P) +HF(~1Σ~+) reaction on 1~3A〞 ground potential energy surface(PES). The vibrationally resolved reaction probabilities and the total integral cross section agree well with the previous results. Due to the heavy–light–heavy(HLH) system and the large exoergicity, the obvious vibrational inversion is found in a state-resolved integral cross section. The total differential cross section is found to be forward–backward scattering biased with strong oscillations at energy lower than a threshold of 0.10 eV, which is the indication of the indirect complex-forming mechanism. When the collision energy increases to greater than 0.10 eV, the angular distribution of the product becomes a strong forward scattering, and almost all the products are distributed at θ_t = 0°. This forward-peaked distribution can be attributed to the larger J partial waves and the property of the F atom itself, which make this reaction a direct abstraction process. The state-resolved differential cross sections are basically forward-backward symmetric for v' = 0, 1, and 2 at a collision energy of 0.07 eV; for a collision energy of 0.30 eV,it changes from backward/sideward scattering to forward peaked as v increasing from 0 to 3. These results indicate that the contribution of differential cross sections with more highly vibrational excited states to the total differential cross sections is principal, which further verifies the vibrational inversion in the products.     

Two-dimensional analysis of the interface states effects on current gain for 4H－SiC bipolar junction transistor

This paper studies two-dimensional analysis of the surface state effect on current gain for a 4H--SiC bipolar junction transistor (BJT). Simulation results indicate the mechanism of current gain degradation, which is surface Fermi level pinning leading to a strong downward bending of the energy bands to form the channel of surface electron recombination current. The experimental results are well-matched with the simulation, which is modeled by exponential distributions of the interface state density replacing the single interface state trap. Furthermore, the simulation reveals that the oxide quality of the base emitter junction interface is very important for 4H--SiC BJT performance.     

Spin resonance transport properties of a single Au atom in S–Au–S junction and Au–Au–Au junction

The spin transport properties of S–Au–S junction and Au–Au–Au junction between Au nanowires are investigated with density functional theory and the non-equilibrium Green's function. We mainly focus on the spin resonance transport properties of the center Au atom. The breaking of chemical bonds between anchor atoms and center Au atom significantly influences their spin transmission characteristics. We find the 0.8 eV orbital energy shift between anchor S atoms and the center Au atom can well protect the spin state stored in the S–Au–S junction and efficiently extract its spin state to the current by spin resonance mechanism, while the spin interaction of itinerant electrons and the valence electron of the center Au atom in the Au–Au–Au junction can extract the current spin information into the center Au atom. Fermi energy drift and bias-dependent spin filtering properties of the Au–Au–Au junction may transform information between distance, bias,and electron spin. Those unique properties make them potential candidates for a logical nanocircuit.     

Structure and luminescence of Ca2Si5N8：Eu^2＋ phosphor for warm white light-emitting diodes

We have synthesized Ca 2 Si 5 N 8:Eu 2+ phosphor through a solid-state reaction and investigated its structural and luminescent properties.Our Rietveld refinement of the crystal structure of Ca 1.9 Eu 0.1 Si 5 N 8 reveals that Eu atoms substituting for Ca atoms occupy two crystallographic positions.Between 10 K and 300 K,Ca 2 Si 5 N 8:Eu 2+ phosphor shows a broad red emission band centred at ～1.97 eV-2.01 eV.The gravity centre of the excitation band is located at 3.0 eV-3.31 eV.The centroid shift of the 5d levels of Eu 2+ is determined to be ～1.17 eV,and the red-shift of the lowest absorption band to be ～ 0.54 eV due to the crystal field splitting.We have analysed the temperature dependence of PL by using a configuration coordinate model.The Huang-Rhys parameter S=6.0,the phonon energy ν=52 meV,and the Stokes shift S=0.57 eV are obtained.The emission intensity maximum occurring at ～200 K can be explained by a trapping effect.Both photoluminescence (PL) emission intensity and decay time decrease with temperature increasing beyond 200 K due to the non-radiative process.     

Detailed balance limit efficiency of silicon intermediate band solar cells

The detailed balance method is used to study the potential of the intermediate band solar cell (IBSC), which can improve the efficiency of the Si-based solar cell with a bandgap between 1.1 eV to 1.7 eV. It shows that a crystalline silicon solar cell with an intermediate band located at 0.36 eV below the conduction band or above the valence band can reach a limiting efficiency of 54% at the maximum light concentration, improving greatly than 40.7% of the Shockley—Queisser limit for the single junction Si solar cell. The simulation also shows that the limiting efficiency of the silicon-based solar cell increases as the bandgap increases from 1.1 eV to 1.7 eV, and the amorphous Si solar cell with a bandgap of 1.7 eV exhibits a radiative limiting efficiency of 62.47%, having a better potential.     

First-principles study on anatase TiO2（101） surface adsorption of NO

In this paper, the stable structure and the electronic and optical properties of nitric oxide （NO） adsorption on the anatase TiO2 （101） surface are studied using the plane-wave ultrasoft pseudopotential method, which is based on the density functional theory. NO adsorption on the surface is weak when the outermost layer terminates on twofold coordinated oxygen atoms, but it is remarkably enhanced on the surface containing O vacancy defects. The higher the concentration of oxygen vacancy defects, the stronger the adsorption is. The adsorption energies are 3.4528 eV （N end adsorption）, 2.6770 eV （O end adsorption）, and 4.1437 eV （horizontal adsorption）. The adsorption process is exothermic, resulting in a more stable adsorption structure. Furthermore, O vacancy defects on the TiO2 （101） surface significantly contribute to the absorption of visible light in a relatively low-energy region. A new absorption peak in the low-energy region, corresponding to an energy of 0.9 eV, is observed. However, the TiO2 （101） surface structure exhibits weak absorption in the low-energy region of visible light after NO adsorption.     

Influence of Si^4＋ substitution on the temperature-dependent characteristics of YaAl5O12：Ce

A series of aAl5O12：Ce （YAG：Ce） phosphors doped with different Si4＋ concentrations is prepared by solid-state reaction. The temperature dependent characteristics of luminescent spectrum and decay time of Ce3＋ are investigated. With Si4＋ doped, the emission spectrum shows a blue shift clue to a decrease of the splitting of 5d levels of Ce3＋ ion. The thermal stability is greatly improved by adding Si4＋ because the activation energy AE increases from 0.1836 eV to 0.2401 eV. The study of the decay times against temperature for various doping concentrations of Si4＋ shows that the calculated nonradiative decay rate is affected by Si4＋ substitution. The results are explained by the configurational coordinate diagram.     

Two-dimensional analysis of the interface state effect on current gain for a 4H-SiC bipolar junction transistor

This paper studies two-dimensional analysis of the surface state effect on current gain for a 4H-SiC bipolar junction transistor (BJT).Simulation results indicate the mechanism of current gain degradation,which is surface Fermi level pinning leading to a strong downward bending of the energy bands to form the channel of surface electron recombination current.The experimental results are well-matched with the simulation,which is modeled by exponential distributions of the interface state density replacing the single interface state trap.Furthermore,the simulation reveals that the oxide quality of the base emitter junction interface is very important for 4H-SiC BJT performance.     

Nuclear Level Density with Non-zero Angular Momentum

The statistical properties of interacting fermions have been studied for various angular momentum with the inclusion of pairing interaction. The dependence of the critical temperature on angular momentum for several nuclei, have been studied. The yrast energy as a function of angular momentum for 28Si and 24 Mg nuclei have been calculated up to 60.0 MeV of excitation energy. The computed limiting angular momenta are compared with the experimental results for ^26Al produced by ^12C＋ 14N reaction. The relevant nuclear level densities for non-zero angular momentum have been computed for ^44Ti and ^136 Ba nuclei. The results are compared with their corresponding values obtained from the approximate formulas.     

Photoluminescence of Mg—doped GaN with Different Mg Concentrations after Annealing at Different Temperatures

The blue band (BB) in low temperature photoluminescence of Mg-doped GaN films with different Mg concentrations is investigated.The BB peak of as-grown samples with higher Mg concentration centres at lower energy.A shift of the BB peak energy is observed after annealing in N2 at different temperatures,meanwhile,the difference between the BB peak energy is observed after annealing in N2 at different temperatures.Meanwhile,the difference between the BB peak energies diminishes for raised annealing temperature,and the BB peaks for different samples converge to 2.92eV after annealing at 850℃.These experimental results can be accounted for by a model based on compensation effect.The shift of BB lines provides a useful criterion for the optimum annealing temperature of the Mg-doped GaN material,and the value is taken to be 850℃ in our case.     

Modulation and enhancement of photonic spin Hall effect with graphene in broadband regions

The photonic spin Hall effect(SHE)holds great potential applications in manipulating spin-polarized photons.However,the SHE is generally very weak,and previous studies of amplifying photonic SHE were limited to the incident light in a specific wavelength range.In this paper,we propose a four-layered nanostructure of prism-graphene-air-substrate,and the enhanced photonic SHE of reflected light in broadband range of 0 THz–500 THz is investigated theoretically.The spin shift can be dynamically modulated by adjusting the thickness of air gap,Fermi energy of graphene,and also the incident angle.By optimizing the structural parameter of this structure,the giant spin shift(almost equal to its upper limit,half of the incident beam waist)in broadband range is achieved,covering the terahertz,infrared,and visible range.The difference is that in the terahertz region,the Brewster angle corresponding to the giant spin shift is larger than that of infrared range and visible range.These findings provide us with a convenient and effective way to tune the photonic SHE,and may offer an opportunity for developing new tunable photonic devices in broadband range.     

Improved light extraction of organic light emitting diodes with a nanopillar pattering structure

We have investigated the properties of organic light emitting diodes(OLEDs)with a nanopillar patterning structure at organic–metal or organic–organic interfaces.The results demonstrate that the introduction of a nanopillar structure can improve the light extraction efficiency greatly.We also find that the number,height,and position of nanopillars all affect the light extraction of OLEDs.The maximum power efficiency of a device with an optimized nanopillar patterning mode can be improved to 2.47 times that of the reference device.This enhancement in light extraction originates from the improved injected carriers,the broadened charge recombination zone,and the intensified wave guiding effects.     

Suppression of Andreev conductance in a topological insulator–superconductor nanostep junction

When two three-dimensional topological insulators(TIs) are brought close to each other with their surfaces aligned,the surfaces form a line junction. Similarly, three TI surfaces, not lying in a single plane, can form an atomic-scale nanostep junction. In this paper, Andreev reflection in a TI–TI–superconductor nanostep junction is investigated theoretically. Because of the existence of edge states along each line junction, the conductance for a nanostep junction is suppressed. When the incident energy(ε) of an electron is larger than the superconductor gap(?), the Andreev conductance in a step junction is less than unity while for a plane junction it is unity. The Andreev conductance is found to depend on the height of the step junction. The Andreev conductance exhibits oscillatory behavior as a function of the junction height with the amplitude of the oscillations remaining unchanged when ε = 0, but decreasing for ε = ?, which is different from the case of the plane junction. The height of the step is therefore an important parameter for Andreev reflection in nanostep junctions, and plays a role similar to that of the delta potential barrier in normal metal–superconductor plane junctions.     

Visible Light Driven Photocatalytic Reactor Based on Micro-structured Polymer Optical Fiber Preform

A novel visible light driven photocatalytic reactor with 547 pieces of Ag/AgBr-ffim-modified capillaries is reported and it is derived from a microstructured polymer optical fiber （MPOF） preform. The MPOF preform not only plays the role of a light-transmitting media, but it is also a Ag/AgBr supporting and waste-water pipe to supply the photocatalytic degradation of dyes solute. The photocatalytie reactor has such a large surface area for Ag/AgBr loading, which is a visible light driven photocatalyst that photodegradation efficiency is enhanced.     

First-principles calculations of solute–vacancy interactions in aluminum

The interactions of solute atoms with vacancies play a key role in diffusion and precipitation of alloying elements,ultimately influencing the mechanical properties of aluminum alloys. In this study, first-principles calculations are systematically performed to quantify the solute–vacancy interactions for the 3 d–4 p series and the 4 d–5 p series. The solute–vacancy interaction gradually transforms from repulsion to attraction from left to right. The solute–vacancy binding energy is sensitive to the supercell size for elements at the beginning. These behaviors of the solute–vacancy binding energy can be understood in terms of the combination and competition between the elastic and electronic interactions. Overall, the electronic binding energy follows a similar trend to the total binding energy and plays a major role in the solute–vacancy interactions.     

Surface Plasmon—Assisted Excitation of Atomic Visible Light Spectral Lines in the Impact of Highly Charged Ions 126Xeq＋ on Solid Surfaces

We measured the visible light spectral lines of sputtering atoms from solid surfaces orAl, Ti, Ni, Ta and Au which are impacted by 150 keV 126Xeq (6 ≤q ≤ 30). It is found that intensities of the light spectral lines are greatly and suddenly enhanced when the charge state of the ion is raised up to a critical value. If assuming that potential energy released from the incident ion due to capturing one electron is enough to excite a surface plasmon, we can estimate the critical charge states and obtain the results very well consistent with the measurements for the above-mentioned target materials. This means that a surface plasmon induced by one electron capture can enhance the excitation of atomic visible light spectral lines in the impact of a highly charged ion on a solid surface.     

Optoelectronic Properties,Elastic Moduli and Thermoelectricity of SrAlGa： An Ab Initio Study

Half-Heusler compounds are an impressive class of materials with a huge potential for different applications such as in future energy, especially in the fields of thermoelectrics and solar cells. We present ab fnitio total energy calculations within the modified Becke-Johnson generalized gradient approximation （mBJ-GGA） to obtain the physical properties of SrAlGa compounds. The structural, elastic, acoustic, electronic, chemical bonding, optical, and thermoelectric properties are calculated and compared with the available calculation data. The SrAlGa is found to be a small-band-gap （0.125-0.175 eV） material, suitable for thermoelectric applications with a relatively high Seebeck coefficient. Also, SrAIGa has the potential in the optoelectronic applications due to high optical conductivity and reflectivity in the infrared and visible region of electromagnetic spectra.     

Tunable Bistability in the Goos–H?nchen Effect with Nonlinear Graphene

We present a planar model system of a silica covered with a monolayer of nonlinear graphene to achieve a tunable Goos–H?nchen(GH) shift in the terahertz range. It is theoretically found that the transition between a negative shift and a large positive one can be realized by altering the intensity of incident light. Moreover, by controlling the chemical potential of graphene and the incident angle of light, we can further control the tunable GH shift dynamically. Numerical simulations for GH shifts based on Gaussian waves are in good agreement with our theoretical calculations.