Designing spirobifullerene core based three-dimensional cross shape acceptor materials with promising photovoltaic properties for high-efficiency organic solar cells

The development of organic electron acceptor materials is one of the key factors for realizing high-performance organic solar cells (OSCs). Nonfullerene electron acceptors, compared to traditional fullerene acceptor materials, have gained much impetus owing to their better optoelectronic tunabilities and lower cost, as well as higher stability. Therefore, 5 three-dimensional (3D) cross-shaped acceptor materials having a spirobifullerene core flanked with 2,1,3-benzothiadiazole are designed from a recently synthesized highly efficient acceptor molecule SF(BR) ₄ and are investigated in detail with regard to their use as acceptor molecules in OSCs. The density functional theory (DFT) and time-dependent DFT (TDDFT) calculations have been performed for the estimation of frontier molecular orbital (FMO) analysis, density of states analysis, reorganization energies of electron and hole, dipole moment, open-circuit voltage, photo-physical characteristics, and transition density matrix analysis. In addition, the structure-property relationship is studied, and the influence of end-capped acceptor modifications on photovoltaic, photo-physical, and electronic properties of newly selected molecules ( H1-H5 ) is calculated and compared with reference ( R ) acceptor molecule SF(BR) ₄ . The structural tailoring at terminals was found to effectively tune the FMO band gap, energy levels, absorption spectra, open-circuit voltage, reorganization energy, and binding energy value in selected molecules H1 to H5 . The 3D cross-shaped molecules H1 to H5 suppress the intermolecular aggregation in PTB7-Th blend, which leads to high efficiency of acceptor material H1 to H5 in OSCs. Consequently, better optoelectronic properties are achieved from designed molecules H1 to H5 . It is proposed that the conceptualized molecules are superior than highly efficient spirobifullerene core-based SF(BR) ₄ acceptor molecules and, thus, are recommended to experiments for future developments of highly efficient solar cells.     

Diffusion Structural Analysis Study of Titania Films Deposited by Sol-Gel Technique on Silica Glass

The diffusion structural analysis (DSA) was used to characterize microstructure changes of hydrous titania gel films under in situ conditions of heating. TG and DTA were used in order to elucidate the processes controlling the formation of anatase film during heating of hydrous titania gel film. The annealing of porosity and near surface structure defects of the dehydrated titania films was indicated by DSA in the temperature range 255–700°C as the decrease of radon release rate. It was demonstrated that the annealing was enhanced on heating in oxygen in comparison with heating in argon. The DSA experimental results were compared with model curves describing the radon diffusion mobility and the annealing of radon diffusion paths.     

Some inequalities for the polar derivative of a polynomial

LetP(z) be a polynomial of degreen which does not vanish in |z|<1. In this paper, we estimate the maximum and minimum moduli of thekth polar derivative ofP(z) on |z|=1 and thereby obtain compact generalizations of some known results, which among other results, yields interesting refinements of Erdos-Lax theorem and a theorem of Ankeny and Rivlin.     

Entangled States Based on Two Coherent States 3π/2 out of Phase

Entangled states based on two coherent states 3π/2 out of phase with each other, i.e. ｜α〉 and e^iФ｜-iα〉, as well as on a special state with a relative phase Ф = ｜α｜^2, are constructed. By analysing the amount of entanglement it is evident that entangled states based on this special state can be used as an excellent resource for quantum teleportation. It is also revealed that these entangled states possess some nonclassical features.     

Numerical calculations of temperature distribution of double layer metallic surface treated by laser beams

A mathematical model of laser beam treatment of double layer alloys (Ni/Fe, Al/Fe and Cr/Fe systems) describing the effect of laser beam on different physical and geometrical parameters of coated layer system has been adapted. The numerical solutions of the non-homogeneous heat-transport differential equation could estimate the temperature of the treated region.The suggested model allows investigation of the temperature distribution as a function of treated surface and laser parameters. The physical parameters of the treated materials were taken as functions of temperature due to the change in the temperature of the treated double layer materials.     

Modified Householder iterative method free from second derivatives for nonlinear equations

In this paper, we suggest and analyze a new two-step predictor–corrector type iterative method free from second derivatives for solving nonlinear equations of the type f(x)=0. This new method includes the two-step Newton method as a special case. We prove that the new iterative method is of fourth-order. Several examples are given to illustrate the efficiency of this new method and its comparison with other iterative methods. This method can be considered as a significant improvement of the Newton method and its variant forms.     

Large signal performance of micromachined silicon inductive microphones

A mathematical model for the open-circuit output voltage of a micromachined silicon inductive microphone is presented. The model, basically a sine-series function, can easily yield closed-form expressions for the amplitudes of the output components resulting from a multisinusoidal input acoustic pressure. The special case of an equal-amplitude two-tone acoustic pressure input is considered in detail. The results show that, the microphone generates both even and odd-order harmonic and intermodulation products.     

Empirical model for the current-voltage characteristic of resonant-tunneling devices

An empirical model is presented for the current-voltage characteristics of resonanttunneling (RT) devices. By using this model an analytical study of millimeter-band electronic circuits employing RT devices can be performed.     

A Complete Classification of Curvature Collineations of Cylindrically Symmetric Static Metrics

Curvature collineations are symmetry directions for the Riemann tensor, as isometries are for the metric tensor and Ricci collineations are for the Ricci tensor. Complete listings of many metrics possessing some minimal symmetry have been given for a number of symmetry groups for the latter two symmetries. It is shown that a claimed complete listing of cylindrically symmetric static metrics by their curvature collineations [1] was actually incomplete and is completed here. It turns out that in this complete list, unlike the previous claim, there are curvature collineations that are distinct from the set of isometries and of Ricci collineations. The physical interpretation of some of the metrics obtained is given.