Lead-free novel perovskite Ba3AsI3: First-principles insights into its electrical, optical, and mechanical properties.

Lead-free halide perovskites are a crucial family of materials in the fabrication of solar cells. At present, Solar cells are facing several challenges such as mechanical and thermodynamic instability, toxicity, unsuitable optical parameters, bandgap, and absorption coefficient. Ba3AsI3 is a halide perovskite which has demonstrated good efficiency and tremendous promise for usage in solar cell applications, and it offers a possible solution to these issues. In this study, the properties of the Ba3AsI3 perovskite solar cell were investigated using first-principles density functional theory (FP-DFT) calculations with the CASTEP (Cambridge serial total energy package) formulation. Most of its physical qualities, including its elasticity, electrical composition, bonding, optoelectronic characteristics, and optical characteristics have not yet been explored. In this work, these unexplored properties have been thoroughly investigated using density functional theory-based computations. The Born-Huang criterion and phonon dispersion characteristics have revealed that the material is mechanically stable. The bonding nature has been investigated using the density of states curves, Mulliken population analysis, and electronic charge density. Additionally, different elastic parameters demonstrate that Ba3AsI3 has reasonably high machinability and is mechanically isotropic. ELATE's three-dimensional visualization and optical properties also show isotropic behavior in all directions. The band structure shows that the bandgap is direct. Based on its direct bandgap, stability, large range of absorption coefficient, and suitable optical parameters, Ba3AsI3 is recommended as an absorber layer for solar cell fabrication in a near future.

Comprehensive Improvement of Various Features of Cu-Cd Ferrites (Cu0.5Cd0.5Fe2-xCexO4) by Cerium (Ce3+) Ion Substitution.

Cerium (Ce3+) substitution in Cu-Cd spinel nanoferrites with the compositional formula Cu0.5Cd0.5Fe2-xCexO4 (x = 0.0, 0.0125, 0.0250, 0.0375, 0.050) was performed by the hydrothermal route. The structural, morphological, optical, electrical, and dielectric properties of Ce-substituted Cu-Cd ferrites were explored. X-ray diffraction revealed the single-phase cubic structure of all nanoferrites. The average crystallite size (72.42-11.61 nm) and lattice constant (8.419-8.449 Å) were observed for the synthesized ferrites. The surface shapes of particles were determined by scanning electron microscopy. The substitution was also verified by Fourier transform infrared spectroscopy and ultraviolet-visible spectrophotometry. The semiconducting behavior of ferrites was determined from their electrical properties, such as direct current (DC) electrical resistivity. The Curie temperature was observed at 523 K temperature for all nanoferrites. The dielectric constant and dielectric loss significantly indicated the reducing behavior with an increase in the cerium concentration. The sample Cu0.5Cd0.5Fe1.975Ce0.025O4 resulted in the lowest optical bandgap energy, DC resistivity, and dielectric losses. The nature of the electrical resistivity and dielectric constants indicate that the designed materials are highly appropriate for the design of microwave gadgets.

Targeting high performance of perovskite solar cells by combining electronic, manufacturing and environmental features in machine learning techniques.

This study employs Machine Learning (ML) techniques to optimize the performance of Perovskite Solar Cells (PSCs) by identifying the ideal materials and properties for high Power Conversion Efficiency (PCE). Utilizing a dataset of 3000 PSC samples from previous experiments, the Random Forest (RF) technique classifies and predicts PCE as the target variable. The dataset includes various features encompassing cell architecture, substrate materials, electron transport layer (ETL) attributes, perovskite characteristics, hole transport layer (HTL) properties, back contact specifics, and encapsulation materials. ML-driven analysis reveals novel, highly efficient PSC configurations, such as Fe2O3/CsPbBrI2/NiO-mp/Carbon, CdS/FAMAPbI3/NiO-C/Au, and PCBM-60/Phen-NaDPO/MAPbI3/asy-PBTBDT/Ag. Additionally, the study investigates the impact of crucial parameters like perovskite bandgap, ETL thickness, thermal annealing temperature, and back contact thickness on device performance. The predictive model exhibits high accuracy (86.4 % R2) and low mean square error (1.3 MSE). Notably, the ML-recommended structure, SnO2/CsFAMAPbBrI/Spiro-OmeTAD/Au, achieves an impressive efficiency of around 23 %. Beyond performance improvements, the research explores the integration of ML into the manufacturing and quality control processes of PSCs. These findings hold promise for enhancing conversion yields, reducing defects, and ensuring consistent PSC performance, contributing to the advancement of this renewable energy technology.

Impact of silver substitution on the structural, magnetic, optical, and antibacterial properties of cobalt ferrite.

Silver-doped Cobalt Ferrite nanoparticles AgxCo1-xFe2O4 with concentrations (x = 0, 0.05, 0.1, 0.15) have been prepared using a hydrothermal technique. The XRD pattern confirms the formation of the spinel phase of CoFe2O4 and the presence of Ag ions in the spinel structure. The spinel phase AgxCo1-xFe2O4 nanoparticles are confirmed by FTIR analysis by the major bands formed at 874 and 651 cm-1, which represent the tetrahedral and octahedral sites. The analysis of optical properties reveals an increase in band gap energy with increasing concentration of the dopant. The energy band gap values depicted for prepared nanoparticles with concentrations x = 0, 0.05, 0.1, 0.15 are 3.58 eV, 3.08 eV, 2.93 eV, and 2.84 eV respectively. Replacement of the Co2+ ion with the nonmagnetic Ag2+ ion causes a change in saturation magnetization, with Ms values of 48.36, 29.06, 40.69, and 45.85 emu/g being recorded. The CoFe2O4 and Ag2+ CoFe2O4 nanoparticles were found to be effective against the Acinetobacter Lwoffii and Moraxella species, with a high inhibition zone value of x = 0.15 and 8 × 8 cm against bacteria. It is suggested that, by the above results, the synthesized material is suitable for memory storage devices and antibacterial activity.

Examining computationally the structural, elastic, optical, and electronic properties of CaQCl3 (Q = Li and K) chloroperovskites using DFT framework.

This study presents the investigations of structural, elastic, optical, and electronic properties of CaQCl3 (Q = Li and K) chloroperovskites for the first time using the DFT framework. The WIEN2K and IRelast packages are used in which the exchange-correlation potential of the modified Becke-Johnson potential (TB-mBJ) is used for obtaining better results. The optimized crystal structural parameters comprising the lattice constant, optimum volume, ground state energy, bulk modulus, and the pressure derivative of bulk modulus are computed by fitting the primitive unit cell energy versus primitive unit cell volume using the Birch-Murnaghan equation of state. The elastic properties which consist of cubic elastic constants, Poisson's ratio, elastic moduli, anisotropy factor, and the Pugh ratio are computed using the very precise IRelast package incorporated inside WIEN2K. The electronic properties are analyzed from the computation of electronic bands structure and density of states (DOS), and it is concluded that an indirect band gap of 4.6 eV exists for CaLiCl3 and a direct band gap of 3.3 eV for CaKCl3 which confirms that CaLiCl3 is an insulator while CaKCl3 is a wide band gap semiconductor. The analysis of DOS shows that the greater contribution to the conduction band (CB) occurs because of the "Ca" element whereas in the valence band the major contribution is from the "Cl" element. The spectral curves of various parameters of optical properties from 0 eV up to 42 eV incident photon energies are observed and it is found that the CaQCl3 (Q = Li and K) chloroperovskites are optically active having a high absorption coefficient, optical conductivity, optical reflectivity, and energy loss function from 25 eV to 35 eV incident photon energies. The applications of these materials can be deemed to alter or control electromagnetic radiation in the ultraviolet (UV) spectral regions. In summary, the results for selected CaQCl3 (Q = Li and K) chloroperovskites depict that these are important compounds and can be used as scintillators, and energy storage devices, and in many modern electronic gadgets.

Synthesis, crystal structure and Hirshfeld surface analysis of bis-{2-[(pyridin-2-yl)amino]-pyridinium} tetra-cyano-nickelate(II).

In the title mol-ecular salt, (C10H10N3)2[Ni(CN)4], the dihedral angle between the pyridine rings in the cation is 1.92 (13)° and the complete anion is generated by a crystallographic centre of symmetry. An intra-molecular N-H⋯N hydrogen bond occurs in the cation, which closes an S(6) ring. In the crystal, the components are linked by N-H⋯N and weak C-H⋯N hydrogen bonds, which generate chains propagating in the [101] direction. Weak aromatic π-π stacking inter-actions are also observed. A Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contact types in the crystal packing are N⋯H/H⋯N, C⋯H/H⋯C and H⋯H with contributions of 37.2, 28.3 and 21.9%, respectively.

K(3)VO(2)(V(2)As(2)O(12)).

A new potassium vanadium arsenate, tripotassium trivanadium bis-(arsenate) hexa-oxide, K(3)VO(2)(V(2)As(2)O(12)), was synthesized by a solid-state reaction at 743 K. The structure is built up from VO(5) pyramids, VO(4) tetra-hedra (.m. symmetry) and AsO(4) tetra-hedra linked together by corner-sharing to form a three-dimensional framework. The two crystallographically independent K(+) cations, one of which has .m. symmetry, are located in the inter-connected tunnels running along the a and b directions.