Structural,electronic, and optical properties of ZnO:ZnSnN2 compounds for optoelectronics and photocatalyst applications

Semiconductors with suitable band gap are highly desirable for the applications in optoelectronic and energy conversion devices. In this work, using the recently developed strongly constrained and appropriately normed (SCAN) density functional calculations in conjunction with hybrid functional, we investigate the structural, electronic, and optical properties of earth abundant element based ZnO:ZnSnN₂ compounds formed through alloying. The proposed ZnO:ZnSnN₂ compounds in the low energy configurations possess band gaps of 2.28 eV-2.52 eV. The decrease in band gap compared to ZnO is mainly attributed to the p-d repulsion between N 2p+O 2p and Zn 3d electrons that lifts the top of valence band. For the ZnO:ZnSnN₂ compounds studied the band edges straddle the water redox potentials and the absorption onsets lie in the visible light range. Our studies are helpful for ZnO:ZnSnN₂ compounds' experimental synthesis and future application in optoelectronics and photocatalyst.     

Torsional vibration of functionally graded nano-rod under magnetic field supported by a generalized torsional foundation based on nonlocal elasticity theory

Abstract

This article contains the nonlocal elasticity theory to capture size effects in functionally graded (FG) nano-rod under magnetic field supported by a torsional foundation. Torque effect of an axial magnetic field on an FG nano-rod has been defined using Maxwell’s relation. The material properties were assumed to vary according to the power law in radial direction. The Navier equation and boundary conditions of the size-dependent FG nano-rod were derived by the Hamilton’s principle. These equations were solved by employing the generalized differential quadrature method (GDQM). Presented model has the ability to turn into the classical model if the material length scale parameter is taken to be zero. The effects of some parameters, such as inhomogeneity constant, magnetic field and small-scale parameter, were studied. As an important result of this study can be stated that an FG nano-rod model based on the nonlocal elasticity theory behaves softer and has smaller natural frequency.     

Highly efficient perovskite solar cells by tuning electronic structures of thienothiophene-based as hole transport materials

The atomic substitutions were used to study the hole transport materials (HTM) properties of six thiophenothiophene molecules (HTM1-HTM6) to reveal the relationship between their core structures and photoelectric properties. To better investigate the difference between experimentally original and designed molecules, we calculated the hole mobility and some parameters (such as energy levels, stability, and optical properties, etc). The results showed that the molecular orbital levels of the original and designed molecules have well matched with perovskite and Ag electrode to ensure hole transport and inhibit the electron reflux. Among the designed HTMs, HTM5 has the smallest energy gap that results in the red-shifted absorption spectra. Furthermore, there is an obviously increased charge transfer integral V due to the introduction of the Si atom, which greatly improved the hole mobility. Therefore, atom substitution by introducing Si atoms (HTM5) will improve the energy levels and charge transport ability, and molecular design by means of atom substitution can be a potential way to tunable HTM performance in solar cells.     

Porphyrin-like porous nanomaterials as drug delivery systems for ibuprofen drug

In recent years, nanomaterial-based drug delivery carriers have become some of the most attractive to be studied. The purpose of this study is to investigate the interaction of C60 fullerene, carbon nanotube and graphene having porphyrin-like FeN4 clusters with a non-steroidal anti-inflammatory drug (ibuprofen) by means of the density functional theory. Results showed that the graphene with FeN4 clusters could remarkably increase the tendency of graphene for adsorption of ibuprofen drug. Also, our ultraviolet–visible results show that the electronic spectra of the complexes exhibit a blue shift toward lower wavelengths (higher energies). It was found that Ibp/FeN4-graphene had high chemical reactivity, which was important for binding of the drug onto the target site. In order to go further and gain insight into the binding features of considered systems with ibuprofen drug, the Atoms in Molecules analysis was performed. Our results determine the electrostatic features of the Ibp/FeN4-graphene bonding. Consequently, the results demonstrated that the FeN4-graphene could be used as potential carriers for the delivery of ibuprofen drug.     

Short-range order structure and free volume distribution in liquid bismuth: X-ray diffraction and computer simulations studies

ABSTRACT

The structure of liquid bismuth was studied by X-ray diffraction and computer simulation methods. The contraction of the atomic structure within the first coordination sphere in the temperature interval of 575-1225?K is reported. The temperature dependencies of the coordination numbers and of the free volume are analysed. On the basis of the temperature dependencies of the free volume, the temperature dependencies of viscosity and the self-diffusion coefficient were calculated to be in the ranges from 1.17 to 0.86?mPa?s and from 2.18 × 10^?9 to 5.44 × 10^?9?m²/s, respectively. The free volume – extracted results are in fair agreement with the experimental data and with the results obtained in the molecular dynamics simulations.     

Hybrid Dispersion Dirac Semimetal and Hybrid Weyl Phases in Luttinger Semimetals: A Dynamical Approach

It is shown that hybrid Dirac and Weyl semimetals can be realized in a 3D Luttinger semimetal with quadratic band touching (QBT). This is illustrated using a periodic kicking scheme. In particular, the focus is on a momentum-dependent driving (nonuniform driving) and the realization of various hybrid Dirac and Weyl semimetals is demonstrated. A unique hybrid dispersion Dirac semimetal with two nodes is identified, where one of the nodes is linear while the other is dispersed quadratically. Next, it is shown that by tilting QBT via periodic driving and in the presence of an external magnetic field, one can realize various single/double hybrid Weyl semimetals depending on the strength of external field. Finally, it is noted that in principle, phases that are found in this work can also be realized by employing the appropriate electronic interactions.     

Asymptotic error distribution for the Euler scheme with locally Lipschitz coefficients

In traditional works on numerical schemes for solving stochastic differential equations (SDEs), the globally Lipschitz assumption is often assumed to ensure different types of convergence. In practice, this is often too strong a condition. Brownian motion driven SDEs used in applications sometimes have coefficients which are only Lipschitz on compact sets, but the paths of the SDE solutions can be arbitrarily large. In this paper, we prove convergence in probability and a weak convergence result under a less restrictive assumption, that is, locally Lipschitz and with no finite time explosion. We prove if a numerical scheme converges in probability uniformly on any compact time set (UCP) with a certain rate under a global Lipschitz condition, then the UCP with the same rate holds when a globally Lipschitz condition is replaced with a locally Lipschitz plus no finite explosion condition. For the Euler scheme, weak convergence of the error process is also established. The main contribution of this paper is the proof of $\sqrt{n}$ weak convergence of the normalized error process and the limit process is also provided. We further study the boundedness of the second moments of the weak limit process and its running supremum under both global Lipschitz and locally Lipschitz conditions.     

On the Motion of Substance in a Channel of a Network: Extended Model and New Classes of Probability Distributions

We discuss the motion of substance in a channel containing nodes of a network. Each node of the channel can exchange substance with: (i) neighboring nodes of the channel, (ii) network nodes which do not belong to the channel, and (iii) environment of the network. The new point in this study is that we assume possibility for exchange of substance among flows of substance between nodes of the channel and: (i) nodes that belong to the network but do not belong to the channel and (ii) environment of the network. This leads to an extension of the model of motion of substance and the extended model contains previous models as particular cases. We use a discrete-time model of motion of substance and consider a stationary regime of motion of substance in a channel containing a finite number of nodes. As results of the study, we obtain a class of probability distributions connected to the amount of substance in nodes of the channel. We prove that the obtained class of distributions contains all truncated discrete probability distributions of discrete random variable ω which can take values 0,1,⋯,N. Theory for the case of a channel containing infinite number of nodes is presented in Appendix A. The continuous version of the discussed discrete probability distributions is described in Appendix B. The discussed extended model and obtained results can be used for the study of phenomena that can be modeled by flows in networks: motion of resources, traffic flows, motion of migrants, etc.