First-principles calculations to investigate structural,electronic, optical,and transport properties of half-Heusler VFeZ (Z = N and P) compounds

This research work investigates the structural, electronic, optical, and thermoelectric characteristics of VFeZ (Z = N and P) half-Heusler compounds. The study employs the full-potential linearized augmented plane wave (FP-LAPW) method integrated into the WIEN2K algorithm, serving as the underpinning framework for density functional theory (DFT) analysis. In the study, we use the PBE generalized gradient approximation (PBE-GGA) to identify numerous parameters associated with structural and elastic properties. Lattice parameter results are in agreement with previous outcomes. Moreover, computed elastic parameters satisfy the criterion for stability. In the cubic structure VFeZ (Z = N and P) is ductile, to enhance the computations of electronic characteristics, Tran and Blaha's modified Becke-Johnson potential (TB-mBJ) is used. Our simulations demonstrate that the materials exhibit semiconductor behavior, with a direct band gap for VFeZ (Z = N and P). Strong UV absorption is found via optical experiments suggest compounds are suitable for optical application. Furthermore, study of the thermoelectric properties suggests its application in the thermoelectric generators.     

Enhancing the performance of thin film CdS/PbS photovoltaic solar cells

This work investigates dependence of the short-circuit current density, open-circuit voltage, fill factor and efficiency of a thin film CdS/PbS solar cell on thickness of transparent conductive oxide (TCO) layer, thickness of window layer (CdS), concentration of uncompensated acceptors (width of space-charge region), carrier lifetime in PbS and the reflectivity from metallic back contact. The effect of optical losses, front and rear recombination losses as well as the recombination losses on space-charge region are also considered in this study. As a result, by thinning the front contact layer indium tin oxide from 400 to 100 nm and window layer (CdS) from 200 to 100 nm it is possible to reduce the optical losses from 32 to 20%. The effect of electron lifetime on the internal and external quantum efficiency can be neglected at high width of the space-charge region. The maximum current density of 18.4 mA/cm² is achieved at wide space-charge region (concentration of uncompensated acceptors = 10¹⁵ cm^?3) and the longest lifetime (τ_n = 10^?6 s) where the optical and recombination losses are about 55%. The maximum efficiency of 5.17%, maximum open-circuit voltage of 417 mV and approximately fixed fill factor of 74% are yielded at optimum conditions such as: electron lifetime = 10^?6 s; concentration of uncompensated acceptors = 10¹⁶ cm^?3; thickness of TCO = 100 nm; thickness of CdS = 100 nm; velocity of surface and rear recombination = 10⁷ cm/s and thickness of absorber layer = 3 μm. When the reflectance from the back contact is 100%, the cell parameters improve and the cell efficiency records a value of 6.1% under the above conditions.     

Study of the glassy magnetic behaviour and charge-ordering phase transitions in La0.75Ca0.25FeO3−δ perovskite

Abstract

In this work, La_0.75Ca_0.25FeO_3?δ perovskite sample was prepared by the coprecipitation method. The nanoparticle was found to crystallize in the orthorhombic (Pbnm) phase as confirmed by X-ray diffraction (XRD) and transmission electron microscopic (TEM). The oxygen non-stoichiometry (δ) and magnetic states of iron ions (three magnetic sextets and non-magnetic doublet) were investigated by Mössbauer spectroscopy at room temperature (RT). The shape of the magnetic hysteresis loop of the sample reveals the existence of a weak ferromagnetism at RT. The magnetization vs. temperature curves, measured in the 9 to 200 K range, showed that the sample exhibits two magnetic-phase transition temperatures at 29 K (T_g) and 120 K (T_CO). The magnetization isotherms, M (H), around these magnetic-phase transition temperatures for the sample are analyzed.     

Analytical approximate solution for nonlinear space-time fractional Klein Gordon equation

The fractional derivatives in the sense of Caputo and the homotopy analysis method are used to construct an approximate solution for the nonlinear space-time fractional derivatives Klein-Gordon equation. The numerical results show that the approaches are easy to implement and accurate when applied to the nonlinear space-time fractional derivatives KleinGordon equation. This method introduces a promising tool for solving many space-time fractional partial differential equations. This method is efficient and powerful in solving wide classes of nonlinear evolution fractional order equations.     

First principle calculation of the electronic and magnetic properties of Mn-doped 6H-SiC

The electronic and magnetic properties of 6H-SiC with Mn impurities have been calculated using GGA formalism. Various configurations of Mn sites were considered. It was found that 6H-SiC doped with Mn atoms possess a moment for both types of substitution. The Mn atom at Si site possesses larger magnetic moment than Mn atom at C site. The energy levels appearing in the band gap due to vacancies and due to Mn impurities are determined and the calculated densities of states (DOSs) are used to analyse the different value of the magnetic moments for different types of substitution. A model that explains the magnetic moment at Mn site is proposed.     

Slotted microcavity ring resonators for optical storage applications

In this paper, slotted microcavity ring resonators based optical storage devices are proposed and analyzed by means of multiresolution time domain technique. The effect of the structure geometrical parameters on the coupling efficiency, normalized transmission spectra and quality factor has been thoroughly investigated and compared to that of the conventional no-slot microring resonator. The suggested slotted configurations increase the quality factor at a fixed gap size between the central ring and input/output waveguides. In addition, the desired compromise between the coupling efficiency and resonance effect inside the ring can be achieved by mere optimization of the slot geometrical characteristics.     

Simultaneous Analysis of a Ternary Mixture of Pharmaceuticals Containing Trimethoprim,Sulphamethoxazole, and Phenazopyridine Hydrochloride Using Third-Derivative and Zero-Order Photodiode Array Spectrophotometry

A simple and rapid method for the simultaneous analysis of a ternary mixture containing trimethoprim, sulphamethoxazole and phenazopyridine hydrochloride is reported. The procedure consists of extraction in 0.1 M hydrochloric acid, filteration and measurement of the amplitudes of the third-derivative spectra at 242 and 276 nm and the absorbance at 450 nm for the determination of trimethoprim, sulphamethoxazole and phenazopyridine hydrochloride, respectively. Good linearity, accuracy, precision and selectivity were found, and the method is proposed for routine quality control purposes, even for the uniformity of contents test.     

1H and C-13 Nuclear Magnetic Resonance of Tiaprofenic Acid

¹H-NMR spectrum of tiaprofenic acid in CDCI3 was obtained and proton chemical shifts from tetramethylsilane were assigned to each proton and set of equivalent protons of the molecule. The hydroxy proton of the carboxylic acid group was confirmed by deuterium exchange. The natural abundance C-13 nuclear magnetic resonance spectrum of the compound in CDCI3 was recorded using Fourier transorm technique. The chemical shifts of carbon resonances have been assigned on the basis of the chemical shift additivity theory and the signal multiplicity observed in the single frequency off-resonance decoupled (SFORD) spectrum. Also comparison with carbon chemical shifts of model compounds were useful.     

Dynamics of Dislocation Densities in a Bounded Channel. Part II: Existence of Weak Solutions to a Singular Hamilton–Jacobi/Parabolic Strongly Coupled System

We study a strongly coupled system consisting of a parabolic equation and a singular Hamilton–Jacobi equation in one space dimension. This system describes the dynamics of dislocation densities in a material submitted to an exterior applied stress. Our system is a natural extension of that studied in [16 Ibrahim , H. ( 2009 ). Existence and uniqueness for a non-linear parabolic/Hamilton–Jacobi coupled system describing the dynamics of dislocation densities . Ann. Inst. H. Poincaré Anal. Non Linéaire 26 : 415 – 435 . [Google Scholar]] where the applied stress was set to be zero. The equations are written on a bounded interval with Dirichlet boundary conditions and require special attention to the boundary. We prove a result of global existence of a solution. The method of the proof consists in considering first a parabolic regularization of the full system, and then passing to the limit. For this regularized system, a result of global existence and uniqueness of a solution has been given in [17 Ibrahim , H. , Jazar , M. , Monneau , R. Dynamics of dislocation densities in a bounded channel. Part I: smooth solutions to a singular coupled parabolic system. Preprint . [Google Scholar]]. We show some uniform bounds on this solution which uses in particular an entropy estimate for the densities.     

On the Diffusion Limit of a Semiconductor Boltzmann–Poisson System Without Micro-Reversible Process

This paper deals with the diffusion approximation of a semiconductor Boltzmann–Poisson system. The statistics of collisions we are considering here, is the Fermi–Dirac operator with the Pauli exclusion term and without the detailed balance principle. Our study generalizes, the result of Goudon and Mellet [11 Goudon , T. , Mellet , A. ( 2003 ). On fluid limit for the semiconductors Boltzmann equation . J. Diff. Eqs. 189 : 17 – 45 . [Google Scholar]], to the multi-dimensional case.