This research is being conducted to learn more about various compounds and their potential uses in various fields such as renewable energy, electrical conductivity, the study of optoelectronic properties, the use of light-absorbing materials in photovoltaic device thin-film LEDs, and field effect transistors (FETs). AgZF3 (Z = Sb, Bi) compounds, which are simple, cubic, ternary fluoro-perovskites, are studied using the FP-LAPW and low orbital algorithm, both of which are based on DFT. Structure, elasticity and electrical and optical properties are only some of the many features that can be predicted. The TB-mBJ method is used to analyze several property types. An important finding of this study is an increase in the bulk modulus value after switching Sb to Bi as the metallic cation designated as “Z” demonstrates the stiffness characteristic of a material. The anisotropy and mechanical balance of the underexplored compounds are also revealed. Our compounds are ductile, as evidenced by the calculated Poisson ratio, Cauchy pressure, and Pugh ratio values. Both compounds exhibit indirect band gaps (X-M), with the lowest points of the conduction bands located at the evenness point X and the highest points of the valence bands located at the symmetry point M. The principal peaks in the optical spectrum can be understood in light of the observed electronic structure.

In the quest for advanced materials with diverse applications in optoelectronics and energy storage, we delve into the fascinating world of halide perovskites, focusing on SiAuF₃ and SiCuF₃. Employing density functional theory (DFT) as our guiding light, we conduct a comprehensive comparative study of these two compounds, unearthing their unique structural, electronic, elastic, and optical attributes. Structurally, SiAuF₃ and SiCuF₃ reveal their cubic nature, with SiCuF₃ demonstrating superior stability and a higher bulk modulus. Electronic investigations shed light on their metallic behavior, with Fermi energy levels marking the boundary between valence and conduction bands. The band structures and density of states provide deeper insights into the contributions of electronic states in both compounds. Elastic properties unveil the mechanical stability of these materials, with SiCuF₃ exhibiting increased anisotropy compared to SiAuF₃. Our analysis of optical properties unravels distinct characteristics. SiCuF₃ boasts a higher refractive index at lower energies, indicating enhanced transparency in specific ranges, while SiAuF₃ exhibits heightened reflectivity in select energy intervals. Further, both compounds exhibit remarkable absorption coefficients, showcasing their ability to absorb light at defined energy thresholds. The energy loss function (ELF) analysis uncovers differential absorption behavior, with SiAuF₃ absorbing maximum energy at 6.9 eV and SiCuF₃ at 7.2 eV. Our study not only enriches the fundamental understanding of SiAuF₃ and SiCuF₃ but also illuminates their potential in optoelectronic applications. These findings open doors to innovative technologies harnessing the distinctive qualities of these halide perovskite materials. As researchers seek materials that push the boundaries of optoelectronics and energy storage, SiAuF₃ and SiCuF₃ stand out as promising candidates, ready to shape the future of these fields.

Steel slag waste produced by the steel industry accumulates in open areas or is disposed of in landfills, causing harm to the environment and human health. Valorizing steel slag through comprehensive data analysis is imperative and could add value to the product with respect to energy conversion and storage applications. This study investigated the morphological, structural, and optical characteristics of a thermally annealed steel slag composite generated from iron and steel factories. Scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDS), X-ray diffraction (XRD), Raman spectroscopy, and UV–visible spectrophotometry were subsequently used to evaluate the impact of thermal treatment on the morphology, structure, elemental composition, and optical properties. It was found that the pre-treated slag composites contained a variety of irregular grain sizes and microscale fragments, primarily composed of C (18.55%), O (50.85%), and Fe (29.41%), with lower amounts of Mg (0.31%), Si (0.44%), and Ca (0.44%), indicating the natural formation of a disordered iron composite. Thermal treatment at different temperatures (300 °C, 600 °C, and 900 °C) increased the grain density and clustering, resulting in denser two-dimensional microstructures at 900 °C. Additionally, XRD and Raman analyses of both untreated and thermally treated slag composites revealed the presence of a disordered iron oxide composite, including (Fe₃O₄), hematite (α-Fe₂O₃), and maghemite (γ-Fe₂O₃) phases. A significant increase in optical absorbance was also observed after annealing at 600 °C, highlighting the successful optimization of the elemental composition of the slag composite. A band gap energy of approximately 2.2 eV was obtained from this optimization at 600 °C. The optical conductivity of the composite reached 2.1 × 10⁶ S⁻¹ at 600 °C, which indicates an enhancement in charge transfer among the optimized chemical elements in the waste composite. These findings suggest an optimization method for novel composites derived from steel slag waste, indicating its potential as a low-cost material for energy storage systems (batteries, supercapacitors, and fuel cells) and optoelectronic devices.

This paper presents a theoretical study of the structural, electronic, and elastic properties of gallium-doped CuInSe₂ using the GGA exchange-correlation functional with the Hubbard correction for five Ga compositions: 0, 0.25, 0.5, 0.75, and 1. The found lattice parameters decrease with gallium composition and obey Vegard’s law. Traditional DFT calculations fail to explain the band structure of Copper Indium Gallium Selenide compounds (CIGS). The use of Hubbard corrections of d-electrons of copper, indium, gallium, and p-electrons of selenium opens the gap, showing a semiconductor’s behavior of CuInGaSe2 alloys in the range 1.04 eV to 1.88 eV, which are in good agreement with available experimental data and current theory using an expensive hybrid exchange-correlation functional. The obtained formation energies for the different gallium compositions are close to −1 eV/atom, and the phonon spectra indicate the thermodynamic stability of these alloys. The values of the elastic constant satisfy the Born elastic stability conditions, suggesting that these compounds are mechanically stable. Moreover, we compute the bulk modulus (B), shear modulus (G), Young’s modulus (E), Poisson ratio (p), Pugh’s ratio (r), and average Debye speed ($v$), and the Debye temperature (${\mathsf{\Theta }}_{\mathrm{D}}$) with the Ga composition. There is a symmetry between our results and the experimental data, as well as earlier simulation results.