Electronic processes at the interfaces between photoactive layers and TiO<Subscript> <Emphasis Type="Italic">x</Emphasis> </Subscript> buffer layers in organic solar cells

The effect a layer of TiO_x located between a photoactive layer and a metallic Al electrode has on the photovoltaic properties of an organic solar cell based on P3HT:PC₇₀BM polymer is studied. The optimum thickness of the TiO_x layer at which the efficiency of the solar cells is highest and the TiO_x layer ensures the transfer of electrons from the photoactive polymer layer to the electrode while blocking vacancies is found to be 10 nm. The effect oxygen has on electronic processes during the operation of the photovoltaic cell is discussed.     

Fabrication of genetically engineered polypeptide@quantum dots hybrid nanogels for targeted imaging

Nanogels have been widely used as multifunctional drug delivery carriers because of high water content, biocompatibility, and high loading capability. We designed and biosynthesized two triblock artificial polypeptides PC₁₀A and PC₁₀ARGD as vehicles for encapsulating hydrophobic materials. These polypeptides can form nanogels by self-assembly when the concentration is below 2% (w/v). The physical properties of nanogels, including size, surface potential, and targeting domain, are able to be tuned. Hydrophobic materials from molecular size to nano-size can be loaded into the polypeptide nanogels to form hybrid nanogels. Hydrophobic quantum dots CdSe@ZnS below 10 nM were loaded into the polypeptide nanogels by ultrasonic treatment. Encapsulation endows hydrophobic QDs with good tunability of size, water solubility, stability, targeting, and biocompatibility. PC₁₀ARGD nanogels and PC₁₀ARGD@QDs hybrid nanogels showed excellent biocompatibility, which the cellular viabilities of HeLa and MCF-7 cells treated with 1% PC₁₀ARGD nanogels and PC₁₀ARGD@QDs hybrid nanogels contained 20 nM QDs were above 90 and 80%, respectively. PC₁₀ARGD@QDs hybrid nanogels with an arginine–glycine–aspartic acid motif present efficient receptor-mediated endocytosis in α _v β ₃ overexpressing HeLa cells but not in the control MCF-7 cells as analyzed by confocal microscopy. These results demonstrate that such polypeptide nanogels as nanocarriers are expected to have great potential applications in biomedicine.     

The electronic and optical properties of InGaN-based solar cells alloys: First-principles investigations via mBJLDA approach

First-principles calculations of the electronic and optical properties of the bulkIn _x Ga_1 ? x N alloys aresimulated within the framework of full-potential linearized augmented plane-wave (FP-LAPW)method. To this end, a sufficiently adequate approach, namely modified Becke-Johnson(mBJLDA) exchange correlation potential is employed for calculating the energy band gapand optical absorption of InGaN-based solar cells systems. The quantities such as theenergy gap, density of states, imaginary part of dielectric function, refractive index andabsorption coefficient are determined for the bulkIn _x Ga_1?x N alloys, in thecomposition range from x = 0 to x = 1. It is found thatthe indium composition robustly controls the variation of band gap. From the examinationof the density of states and optical absorption ofIn _x Ga_1?x N ternary alloys,the energy gaps are significantly reduced for largest In concentration. The computed bandgaps vary nonlinearly with the composition x. It is also surmised thatthe significant variation in the band gaps elaborated via the experimental crystallinegrowth process, is originated by altering the In composition. Interestingly, it isworthwhile to perform InGaN solar cells alloys with improved efficiencies, because oftheir entire energy gap variation from 0.7 to 3.3 eV.     

On the possibility of determining the diffusion length of excitons in semiconductors from photomagnetic measurement data

The effect of a magnetic field on the photocurrent I_ph in Si and GaAs solar cells is investigated. It is shown that the observed change in the photocurrent I_ph of the solar cells in response to a magnetic field can be caused by a decrease in the diffusion length of excitons L_exc. A simplified model of the photomagnetic experiment is proposed to estimate the diffusion length of excitons L_exc and the contribution made by excitons to the photocurrent of the solar cells.     

Phonon–particle coupling effects in odd–even double mass differences of semi-magic nuclei

A method is developed to consider the particle–phonon coupling (PC) effects in the calculation of the odd–even double mass differences (DMD) in semi-magic nuclei starting from the free NN potential. The PC correction δΣ^PC to the mass operator Σ is found in g _L ²-approximation, g _L being the vertex of creating the L-phonon. The tadpole term of the operator δΣ^PC is taken into account. The method is based on a direct, without any use of the perturbation theory, solution of the Dyson equation with the mass operator Σ(ε) = Σ₀ + δΣ^PC(ε) for finding the single-particle energies and Z-factors. In its turn, they are used as an input for finding different PC corrections to the DMD values. Results for a chain of even semi-magic nuclei ^200?206Pb show that the inclusion of the PC corrections makes agreement with the experimental data significantly better.     

PBE–DFT theoretical study of organic photovoltaic materials based on thiophene with 1D and 2D periodic boundary conditions

Conjugated organic systems such as thiophene are interesting topics in the field of organic solar cells. We theoretically investigate π-conjugated polymers constituted by n units (n = 1–11) based on the thiophene (Tn) molecule. The computations of the geometries and electronic structures of these compounds are performed using the density functional theory (DFT) at the 6–31 G(d, p) level of theory and the Perdew–Burke–Eenzerhof (PBE) formulation of the generalized gradient approximation with periodic boundary conditions (PBCs) in one (1D) and two (2D) dimensions. Moreover, the electronic properties (HOCO, LUCO, E _gap, V _oc, and V _bi) are determined from 1D and 2D PBC to understand the effect of the number of rings in polythiophene. The absorption properties—excitation energies (E _ex), the maximal absorption wavelength (λ_max), oscillator strengths, and light harvesting—efficiency are studied using the time-dependent DFT method. Our studies show that changing the number of thiophene units can effectively modulate the electronic and optical properties. On the other hand, our work demonstrates the efficiency of theoretical calculation in the PBCs.     

Properties of a thin-film electroluminescent diode based on poly(<Emphasis Type="Italic">N</Emphasis>-vinylcarbazole) doped by the tris complex of europium with dibenzoylmethane and 1,10-phenanthroline

The electroluminescence spectra of thin-film organic diodes with light-emitting layers that consist of poly(N-vinylcarbazole) (PVK) doped by the tris complex of europium with dibenzoylmethane and 1,10-phenanthroline [Eu(DBM)₃phen] are investigated. It is revealed that an increase in the Eu(DBM)₃phen concentration in the light-emitting layer leads to an increase in the decay rate of electroluminescence of the cell. A decrease in the contribution from the intensity of the luminescence lines associated with the Eu(DBM)₃phen complex to the total electroluminescence spectrum of the cell with time is explained by the degradation of Eu(DBM)₃phen molecules upon excitation.     

Oxidation of the aniline–styrene epoxide-<Emphasis Type="Italic">p</Emphasis>-toluenesulfonic acid ternary system in polar solvents: Trends and mechanism

Investigation of the kinetics of oxygen absorption by the aniline–styrene epoxide-p-toluenesulfonic acid ternary system (TS) in an acetonitrile solution led to a simple equation for the oxidation rate: V _TS = k[aniline]⁰ ? [epoxide]⁰[acid]¹ at [aniline], [epoxide] ? [acid], k = 0.77 × 10^–3s^–1, and 343 K. The data obtained indicated that a complex of the three starting reagents formed before oxidation. In a mixed solvent containing tert-butanol, the dependence of V _TS on its composition was extremum. A scheme was suggested that explained the change in the dependence V _TS = k′[aniline]^–0.63[epoxide]^0.86[acid]¹ in the mixed solvent by the decomposition of the complex in the presence of alcohol.     

Electronic structures of ternary iron arsenides <Emphasis Type="Italic">A</Emphasis>Fe<Subscript>2</Subscript>As<Subscript>2</Subscript> (<Emphasis Type="Italic">A</Emphasis> = Ba,Ca, or Sr)

We have studied the electronic and magnetic structures of the ternary iron arsenides AFe₂As₂ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear antiferromagnetic order, resulting from the interplay between the nearest and the next-nearest neighbor superexchange antiferromagnetic interactions bridged by As 4p orbitals. The correction from the spin-orbit interaction to the electronic band structure is given. The pressure can reduce dramatically the magnetic moment and diminish the collinear antiferromagnetic order. Based on the calculations, we propose that the low energy dynamics of these materials can be described effectively by a t-J _H -J ₁-J ₂-type model [2008, arXiv: 0806.3526v2].     

Dependence of the Daily <Emphasis Type="Italic">N</Emphasis><Subscript><Emphasis Type="Italic">m</Emphasis></Subscript>F2 Values over Mid-Latitude Stations on the Solar and Geomagnetic Activity

The results of studies of the dependence of the daily electron concentration at maximum of the F2 ionospheric layer in January 2008–2015 on the solar and geomagnetic activity are presented. The solar radio emission flux density indices F_10.7 and geomagnetic activity indices A _p were averaged over 27 days, and 〈F_10.7〉₂₇ and 〈A _p 〉₂₇, respectively, were obtained. Based on the data of three stations, 27-day median (with the middle of January 15) daily N _m F2 variations were obtained for 2008–2015. Based on these data, the following paradox was discovered: in January 2014, when the values of the solar activity index F_10.7 were larger than in 2015, the dailyN _m F2 values were smaller. Averaging over four hours of local daytime (10:00–14:00 LT) gave the daily average January 〈N _m F2〉 values for each selected station for each year. To solve this paradox, a double linear regression of 〈N _m F2〉 on 〈F_10.7〉₂₇ and 〈A _p 〉₂₇ was constructed. Due to this, it was concluded that the contribution of geomagnetic activity to daily January 〈N _m F2〉 values is positive. A comparison of the mean square errors of the linear and double linear regressions for 〈F_10.7〉₂₇ and 〈F_10.7〉₈₁ showed that the use of 〈F_10.7〉₂₇ led to smaller errors than the use of 〈F_10.7〉₈₁.     

Systematization of tensor mesons and the determination of the 2<Superscript>++</Superscript> glueball

It is shown that new data on the (J^PC=2⁺⁺) resonances in the mass range M～1700–2400 MeV support the linearity of the (n, M²) trajectories, where n is the radial quantum number of the quark-antiquark state. In this way, all the vacancies for the isoscalar tensor qq mesons in the range up to 2450 MeV are filled in. This allows one to fix the broad f₂ state with M=2000±30 MeV and Г=530±40 MeV as the lowest-tensor glueball.     

Symbiotic organism search algorithm for simulation of <Emphasis Type="Italic">J</Emphasis>-<Emphasis Type="Italic">V</Emphasis> characteristics and optimizing internal parameters of DSSC developed using electrospun TiO<Subscript>2</Subscript> nanofibers

In the present investigation, the recently developed, simple, robust, and powerful metaheuristic symbiotic organism search (SOS) algorithm was used for simulation of J-V characteristics and optimizing the internal parameters of the dye-sensitized solar cells (DSSCs) fabricated using electrospun 1-D mesoporous TiO₂ nanofibers as photoanode. The efficiency (η =?5.80%) of the DSSC made up of TiO₂ nanofibers as photoanode is found to be ～ 21.59% higher compared to the efficiency (η =?4.77%) of the DSSC made up of TiO₂ nanoparticles as photoanode. The observed high efficiency can be attributed to high dye loading as well as high electron transport in the mesoporous 1-D TiO₂ nanofibers. Further, the validity and advantage of SOS algorithm are verified by simulating J-V characteristics of DSSC with Lambert-W function.     

Geometric resonance in the optical properties of microinhomogeneous PdMn<Subscript>x</Subscript>Fe<Subscript>1−<Emphasis Type="Italic">x</Emphasis></Subscript> alloys

The optical properties of PdMn_xFe_1?x ternary alloys in the homogeneous ferromagnetic (F₁, for x ～ 0) and antiferromagnetic (A, for x ～ 1) states, as well as in the microinhomogeneous state (at x=0.7), are discussed. In the x=0.7 alloy, the presence of nuclei of the low-resistivity, PdFe-type F₁ phase in the high-resistivity, PdMn-type A matrix was shown to produce a narrow maximum on the optical-conductivity σ(ω) curve at E ～ 0.1 eV, which is due to a geometric resonance associated with light scattering from phase inhomogeneities of the sample. The behavior of σ(ω) in the interband transition region is dominated by parameters of the electronic spectrum of both the A and F₁ phases.     

Signature splitting in two quasiparticle rotational bands of <Superscript>180,182</Superscript>Ta

The signature splittings in K^π = 1 ⁺: 7 /2[404] _π?9 /2[624] _ν, K^π = 0^?: 9 /2[514] _π?9 /2[624] _ν bands of ¹⁸⁰Ta and K^π = 0^?: 7 /2[404] _π?7 /2[503] _ν, K^π = 1^?: 5 /2[402] _π?3 /2[512] _ν, K^π = 1⁺: 7 /2[404] _π?9 /2[624] _ν bands of ¹⁸²Ta are analysed within the framework of two-quasiparticle rotor model. The phase as well as magnitude of the experimentally observed signature splitting in K^π = 1⁺ band of ¹⁸⁰Ta, which could not be explained in earlier calculations, is successfully reproduced. The conflict regarding placement of a 12 ⁺ level in K^π = 1 ⁺: 7 /2 ⁺[404] _π?9 /2 ⁺[624] _ν ground-state rotational band of ¹⁸⁰Ta is resolved and tentative nature of K^π = 0^?: 7 /2[404] _π?7 /2[503] _ν, K^π = 1⁺: 7 /2[404] _π?9 /2[624] _ν bands observed in ¹⁸²Ta is confirmed. As a future prediction for experimentalists, these two-quasiparticle structures observed in ¹⁸⁰Ta and ¹⁸²Ta are extended to higher spins.     

Study of the reaction π–<Emphasis Type="Italic">A</Emphasis> π<Superscript>+</Superscript>π<Superscript>–</Superscript>π<Superscript>–</Superscript><Emphasis Type="Italic">A</Emphasis> at large statistics with VES setup

Partial wave analysis of the π–A π⁺π^–π^– system produced by 29 GeV/cπ^– beam on a beryllium target is presented. About 30 × 10⁶ |events in the wide t′|range 0–0.8 GeV²/c ² are collected with upgraded VES setup. The size of the data sample is 2.5 times larger than one previously analyzed by VES. Data are analyzed using formalism of the density matrix with unlimited rank. We discuss status of the a ₁(1420) a ₂(1700) a ₃(1875) states and a structure of exotic ρ(770)π P-wave with J ^PC = 1^-+. Parameters of a ₃(1875) are estimated as M = 1985 ± 20 MeV/c ², Γ = 200 ± 50 MeV/c ² (preliminary).     

Ternary generalization of Pauli’s principle and the <Emphasis Type="Italic">Z</Emphasis><Subscript>6</Subscript>-graded algebras

We show how the discrete symmetries Z ₂ and Z ₃ combined with the superposition principle result in the SL(2,C) symmetry of quantum states. The role of Pauli’s exclusion principle in the derivation of the SL(2,C) symmetry is put forward as the source of the macroscopically observed Lorentz symmetry; then it is generalized for the case of the Z ₃ grading replacing the usual Z ₂ grading, leading to ternary commutation relations. We discuss the cubic and ternary generalizations of Grassmann algebra. Invariant cubic forms on such algebras are introduced, and it is shown how the SL(2,C) group arises naturally in the case of two generators only, as the symmetry group preserving these forms. The wave equation generalizing the Dirac operator to the Z ₃-graded case is introduced, whose diagonalization leads to a sixthorder equation. The solutions of this equation cannot propagate because their exponents always contain non-oscillating real damping factor. We show how certain cubic products can propagate nevertheless. The model suggests the origin of the color SU(3) symmetry.     

Intermediate phases in [111]- and [001]-oriented PbMg<Subscript>1/3</Subscript>Nb<Subscript>2/3</Subscript>O<Subscript>3</Subscript>–29PbTiO<Subscript>3</Subscript> single crystals

Phase transformations in [111]- and [001]-oriented PbMg_1/3Nb_2/3O₃–29PbTiO₃ single crystals have been studied using dielectric and optical measurements before and after applying an electric field. It is shown that the subsequence of phase transitions rhombohedral (R)—tetragonal (T)—cubic (C) phases is observed in nonpolarized samples of both orientations as temperature increases. In the [111]-oriented crystal, an additional intermediate monoclinic phase (it is possible, M _a ) is induced after preliminary polarization at room temperature and the R–M _a –T–C phase transitions are observed on heating. In the [001]-oriented crystal, after its polarization, the monoclinic phase forms instead of the rhombohedral phase even at room temperature and the M _a –T–C transitions occur on heating. The results are discussed from the point of view of the existence polar nanoregions with different local symmetries in a glasslike matrix.     

Field-effect transistor structures on the basis of poly(3-hexylthiophene), fullerene derivatives [60]PCBM, [70]PCBM,and nickel nanoparticles

Organic field-effect transistor (OFET) structures with the active layers on the basis of composite films of semiconductor polymer poly(3-hexylthiophene) (P3HT), fullerene derivatives [60]PCBM, [70]PCBM, and nickel (Ni) nanoparticles are obtained, and their optical, electrical, and photoelectrical properties are studied. It is shown that introducing Ni nanoparticles into P3HT: [60]PCBM and P3HT: [70]PCBM films leads to an increase in the absorption and to quenching of photoluminescence of the composite in the 400–600 nm spectral band due to the plasmon effect. In P3HT: [60]PCBM: Ni and P3HT: [70]PCBM: Ni OFET structures at the P3HT: [60]PCBM and P3HT: [70]PCBM concentrations of ~1: 1 and Ni concentrations of ~3–5 wt %, current–voltage (I–V) characteristics typical of ambipolar OFETs with the dominant hole conduction are observed. The charge-carrier (hole) mobilities calculated from the I–V characteristic at V_G =–10 V were found to be ~0.46 cm²/(V s) for P3HT: [60]PCBM: Ni and ~4.7 cm²/(V s) for P3HT: [70]PCBM: Ni, which means that the mobility increases if [60]PCBM in the composition is replaced with [70]PCBM. The effect of light on the I–V characteristics of P3HT: [60]PCBM: Ni and P3HT: [70]PCBM: Ni OFETs is studied.     

X-ray study of [N(CH<Subscript>3</Subscript>)<Subscript>4</Subscript>]<Subscript>2</Subscript>ZnCl<Subscript>4</Subscript> at low temperatures

The unit cell parameters a, b, and c of [N(CH₃)₄]₂ZnCl₄ have been measured by x-ray diffraction in the temperature range 80–293 K. Temperature dependences of the thermal expansion coefficients α_a, α_b, and α_c along the principal crystallographic axes and of the unit cell thermal expansion coefficient α_V were determined. It is shown that the a=f(T), b=f(T), and c=f(T) curves exhibit anomalies in the form of jumps at phase transition temperatures T₁=161 K and T₂=181 K and that the phase transition occurring at T₃=276 K manifests itself in the a=f(T) and b=f(T) curves as a break. A slight anisotropy in the coefficient of thermal expansion of the crystal was revealed. The phase transitions occurring at T₁=161 K and T₂=181 K in [N(CH₃)₄]₂ZnCl₄ were established to be first-order.     

The structure of a vortex line and the lower critical field in superconducting alloys

The structure of an isolated vortex line, and the lower critical fieldH _c 1, is calculated by means of the generalized Ginzburg-Landau (GL) theory for arbitrary values of the GL-parameterk(≧1/√2) and the mean free pathl at temperaturesT in the vicinity ofT _c . The free energy functional including the corrections of order [1?(T/T _c )] to the GL-functional is derived exactly. The corresponding Euler-Lagrange equations determining the zero-order (GL) contributions and the corrections of order [1?(T/T _c )] to the order parameter,f(r), and the superfluid velocity,v(r), have been solved numerically. The shapes of the first-order corrections off(r), v(r), and the magnetic field,h(r) are found to depend markedly, for a given value ofκ, on a second parameter,α=0.882(ξ ₀ /l) (whereξ ₀ is theBCS-coherence-distance). The deviations from the GL-solutions become largest forh(r) at parameter valuesk≈ 1 andα ≈ 0(the deviation ofh(0) is about 6% atT=0.9T _c forκ=1 andα=0). The ratioH _c1/H _c (where the thermodynamic criticalH _c has the BCS-temperature-dependence) is found to increase slightly in the “clean” limit (α=0), and to decrease slightly in the “dirty” limit (α=∞) asT decreases (the variation ofH _c 1/H _c is always less than 3% for arbitrary values ofκ andα asT decreases fromT _c to 0.9T _c ).