Al–Mg–Si alloys are used in aircraft, train, and car manufacturing industries due to their advantages, which include non-corrosivity, low density, relatively low cost, high thermal and electrical conductivity, formability, and weldability. This study investigates the bulk mechanical properties of Al–Mg–Si alloys and the influence of the Si/Mg ratio on these properties. The Al cell was used as the starting structure, and then nine structures were modeled with varying percentages of aluminium, magnesium, and silicon. Elastic constant calculations were conducted using the stress–strain method as implemented in the quantum espresso code. This study found that the optimum properties obtained were a density of 2.762 g/cm³, a bulk modulus of 83.3 GPa, a shear modulus of 34.4 GPa, a Vickers hardness of 2.79 GPa, a Poisson’s ratio of 0.413, a Pugh’s ratio of 5.42, and a yield strength of 8.38 GPa. The optimum Si/Mg ratio was found to be 4.5 for most of the mechanical properties. The study successfully established that the Si/Mg ratio is a critical factor when dealing with the mechanical properties of the Al–Mg–Si alloys. The alloys with the optimum Si/Mg ratio can be used for industrial applications such as plane skins and mining equipment where these properties are required.

We carry out extensive molecular dynamics simulations of thin films of bead-spring models of binary mixtures composed of cyclic and linear polymer chains. We study the equilibrium behavior of the polymer chains for two very different chain lengths, which resemble short (10-mers) and long (100-mers) chains, at different concentrations of the binary mixture. We clearly show how the concentration variable affects the enrichment of either of the two polymer species at the interface, and also how the chain length influences this process.

Lead halide perovskites, exemplified by methylammonium lead bromide (MAPbBr3), represent a cornerstone in the pursuit of next-generation photovoltaic materials owing to their tunable optoelectronic properties, defect tolerance, and cost-effective synthesis. However, their intrinsic bandgap limitations and carrier recombination pathways necessitate advanced doping strategies to enhance performance. Herein, density functional theory calculations were employed, utilizing the Perdew–Burke–Ernzerhof functional for structural optimization and the Heyd–Scuseria–Ernzerhof hybrid functional for precise electronic structure determination. Computations were conducted in a 2 × 2 × 2 cubic supercell, probing a spectrum of substitutional configurations at Pb2+ sites, including single-dopant systems (MAPb0.875Sb0.125Br3 and MAPb0.875Bi0.125Br3) and co-doped variants up to high concentrations, such as MAPb0.5Sb0.125Bi0.375Br3 and MAPb0.5Sb0.375Bi0.125Br3. Band structures, interpolated via maximally localized Wannier functions using the selected columns of the density matrix with k-point sampling method, reveal a pristine direct bandgap of 2.32 eV at the Γ point, which narrows non-rigidly upon doping due to the introduction of deep donor states from heterovalent Sb3+ and Bi3+ impurities. These states manifest as midgap impurity bands, shifting the conduction band minimum downward while preserving valence band integrity. Optical properties, derived from time-dependent density functional perturbation theory via the Lanczos recursion algorithm, exhibit a pronounced redshift in the absorption onset and an enhanced intensity in the imaginary dielectric function (ɛ2) across the visible spectrum, attributed to broadened interband transitions and synergistic dopant-induced polarizability. Formation energy calculations confirm the thermodynamic accessibility of these co-doped configurations.

Tailored WO ₃ /anatase–brookite TiO ₂ heterostructures synergistically enhance structure and optical response for efficient visible-light photocatalysis.

Organic solar cells have the ability to transform solar energy efficiently and have a promising energy balance. Producing these cells is economical and makes use of methods of printing using inks built on solvents that are well-matched with a variety of cheap materials like flexible plastic or paper. The primary materials used to manufacture organic solar cells include carbon-based semiconductors, which are good light absorbers and efficient charge generators. In this article, we review previous research of interest based on morphology of polymer blends used in bulk heterojunction (BHJ) solar cells and introduce their basic principles. We further review computational models used in the analysis of surface behavior of polymer blends in BHJ as well as the trends in the field of polymer surface science as applied to BHJ photovoltaics. We also give in brief, the opportunities and challenges in the area of polymer blends on BHJ organic solar cells.

Perovskite materials have attracted interest in solar cells due to ease of processing from salts. However, the complex crystal formation of perovskite from solvents is poorly understood. Solvent engineering approach to determine the crystallization dynamics and orientation of MAPbI3 films using grazing incidence wide angle x-ray scattering (GIWAXS) and micro diffraction measurements were studied. The study further probes the effect of moisture, PTAA and PEDOTS: PSS hole transport layers on the stability of MAPbI3 films. Precursor solutions were prepared by dissolving MAI and PbI2 in pure DMF and mixture of DMF: DMSO in 4:1 v/v. Chlorobenzene and Ethyl acetate were used as antisolvent. Films prepared from DMF: DMSO mixture showed no PbI2 signature while those prepared from DMF only, showed PbI2 signature at q= 0.9 A-1. This was attributed to solvent engineering of DMF/DMSO that leads to the formation of MAI/PbI2/DMSO intermediate that delays the crystallization and promotes vertical growth of films. q= 0.9 A-1 signal was associated with high volatility of DMF which led to faster but discrepant nucleation and crystallization rate. Microdiffraction results showed insignificant influence of antisolvent on the perovskite structure. Humidity has a strong influence on the stability of MAPbI3 films. PbI2 intensity in the GIWAXS maps increased with increasing humidity while MAPbI3 intensity decreased. This implied increased degradation of MAPbI3 film with humidity due to recombination of charge carriers. A band gap of 1.57 eV, efficiency of 8.5% and Et of 26 meV were obtained. Films with good crystallization are desirable in solar cells.