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.

Material degradation has received a lot of attention from the scientific community as a serious problem. However, a major barrier to the application of effective corrosion treatment is the ban on the use of inhibitors containing dangerous substances. In addition to being efficient corrosion inhibitors, Schiff bases offer pharmacological, anti-inflam­matory, antibacterial, anti-cancer, and antioxidant qualities. In this experiment, two types of aminopyridine Schiff bases were used to investigate the corrosion resistance of carbon steel (C-steel) in an environment containing 1 mol L-1 HCl. The study used weight loss and electrochemical assays to assess the corrosion-inhibiting effectiveness of two Schiff base derivatives (HAPT and HHTA). It was found that the inhibitory efficiency rises with increasing HAPT and HHTA dosages and falls with increasing temperature. HAPT and HHTA showed impressive corrosion inhibition rates of 93.4 and 95.2 %, respectively. The enhanced inhibitory efficiency results from the significant adsorption of HAPT and HHTA molecules on the C-steel surface through chemisorption and physisorption in compliance with the Langmuir adsorption isotherm. The production of an inhibitory film on the C-steel substrate was confirmed by the results of the scanning electron microscope. Density functional theory and molecular dynamics computations in quantum chemistry were used to identify the adsorption of HAPT and HHTA at the steel/solution interface.

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.

Structural, electronic and optical properties of Ru doped anatase TiO ₂ have been carried out by density functional theory (DFT) calculation method in order to investigate the effect of ruthenium doping fraction and explore new properties of the material. The doped TiO ₂ exhibits good tetragonal structural stability. Beside the pure TiO ₂ , we have studied the properties of the compositions RuTi ₁₅ O ₃₂ and RuTi ₇ O ₁₆ . We have noticed that TiO ₂ semiconductor with a calculated band gap of 3.09 eV, when doped to RuTi ₁₅ O ₃₂ , exhibits a remarkable decrease of the bandgap width resulting from spin-up and spin-down states. Moreover, when increasing the Ru fraction no bandgap has been observed. In fact, the RuTi ₇ O ₁₆ material has shown a metallic behavior. In addition, the dielectric function and the absorption coefficient have been discussed for the different doped systems. The results obtained herein suggest that the incorporation of ruthenium in TiO ₂ crystal structure may form new materials with novel properties suitable for possible use in prospective technologies such as photocatalytic applications, as well as in spintronic and optoelectronic devices.

Barium sulfate precipitation in production industrial facilities and in petroleum reservoir systems is a dangerous operational problem. The solvent acts as a second component in the system during the onset of crystallization from solution, significant impacting the kinetics. Few studies have investigated the influence of organic solvents on barium sulfate precipitation. In this study, we examine the precipitation reaction of barium sulfate in mixed propan-1-ol–water and ethanol–water solvents at 303.15 K. The temporary conductivity variation is determined to follow the kinetics of the precipitation reaction and the germination time of barium sulfate crystals. A large variation is found in the precipitation reaction rate and induction time due to differences in physical parameters such as polarity and dielectric constants between water and organic solvents. This difference in physical properties leads to a stronger variation in intermolecular interaction between the solute and the solvent, especially in hydrogen bonds. The solid phase obtained at the end of the precipitate reaction is characterized through FTIR, XRD, and SEM techniques, demonstrating an important difference in the structure, morphology, and agglomeration phenomena of the precipitate obtained in water–ethanol and water–propan-1-ol mixtures compared to pure water solutions.