Mohamed Benghanem

This study employs DFT and SCAPS‐1D device simulations to investigate Mg ₃ PBr ₃ as a novel lead‐free photovoltaic absorber. The material is selected as a sustainable alternative to conventional Pb‐based halide perovskites due to its earth‐abundant composition and environmental compatibility. Thermodynamic stability is confirmed by a negative formation energy of −2.99 eV/atom, indicating resistance against elemental decomposition. Phonon dispersion calculations reveal the absence of imaginary frequencies, confirming dynamic stability, while elastic constant analysis satisfies the Born stability criteria, demonstrating mechanical robustness suitable for thin‐film device fabrication. Electronic structure analysis shows semiconducting behavior with mixed ionic–covalent bonding characteristics, and moderate effective masses suggest favorable carrier transport. SCAPS‐1D simulations, based on coupled Poisson and continuity equations, are performed for the Al/FTO/CdS/Mg ₃ PBr ₃ /Au device architecture to evaluate photovoltaic performance. The optimized device yields a PCE of 21.45%, with a J _SC of 31.27 mA cm ⁻² , V _OC of 0.82 V, and FF of 82.90%. Compared to Pb‐based perovskites, Mg ₃ PBr ₃ offers improved environmental safety and material sustainability. However, as the study is fully computational, uncertainties arise from DFT functional limitations, idealized interfaces, and the lack of experimentally validated defect and transport parameters. Overall, Mg ₃ PBr ₃ is identified as a promising lead‐free photovoltaic absorber for next‐generation solar cells.

Lead-free halide double perovskites have emerged as attractive multifunctional materials for sustainable energy conversion owing to their compositional flexibility and tunable electronic structures.

In this study, lead-free vacancy-ordered double perovskites Cs ₃ InI ₆ and Rb ₃ InI ₆ are evaluated using a unified multiscale workflow integrating DFT, SCAPS-1D and ANSYS.

1. Fractional-order chaotic systems (Fo-CSs) are a class of dynamical systems that extend ordinary chaotic systems by replacing integer-order derivatives with fractional-order derivatives. Hartley ...

This study presents a comprehensive simulation-based investigation of lead-free Rb ₂ CeCl ₆ perovskite solar cells (PSCs) using the DFT and SCAPS-1D framework. Structural analysis confirms the cubic stability of Rb ₂ CeCl ₆ with a suitable tolerance factor and a direct bandgap of 1.748[Formula: see text]eV, making it highly effective for visible-light absorption. Optical simulations reveal high absorption coefficients ([Formula: see text]59,000[Formula: see text]cm[Formula: see text]) and a favorable dielectric response, indicating strong photon-harvesting and exciton dissociation capabilities. Mechanical analysis demonstrates elastic stability, ductility, and low anisotropy, supporting its suitability for thin-film device fabrication. Photocatalytic assessment based on band-edge alignment reveals that the conduction band minimum ([Formula: see text]0.414[Formula: see text]eV) is sufficiently negative to drive hydrogen evolution and multiple CO ₂ reduction pathways, while the valence band maximum (0.838[Formula: see text]eV) supports oxidation reactions, confirming the material’s thermodynamic feasibility for solar-driven photocatalysis. Energy band alignment studies identify WS ₂ and TiO ₂ as optimal electron transport layers (ETLs), offering minimal interfacial recombination and improved charge extraction. Parametric analysis of absorber thickness, ETL thickness, doping concentration, and defect density reveals that optimal values significantly enhance PV performance, with a peak power conversion efficiency (PCE) of 20.94% achieved using WS ₂ as the ETL. The study further explores the impact of temperature, series and shunt resistance, and generation–recombination dynamics, highlighting that device performance is maximized around 300[Formula: see text]K with low recombination and minimal parasitic losses. Overall, the combined DFT and device-level results demonstrate that Rb ₂ CeCl ₆ is a promising eco-friendly material for next-generation energy applications, offering strong potential for both high-efficiency PV devices and solar-driven photocatalytic processes.

This study presents a comprehensive first-principles investigation of the structural, electronic, optical, elastic, and thermoelectric properties of the novel half-Heusler compounds FrYBi (Y = Ca, Sr, Ba). Employing density functional theory (DFT) with both the GGA-PBE and mBJ-GGA approximations, we determine that these compounds crystallise in the cubic Clb structure and exhibit indirect band gaps ranging from 0.97 to 1.35 eV, confirming their semiconducting nature. Detailed optical analyses reveal high absorption coefficients, pronounced reflectivity, and favourable dielectric responses within the visible spectrum, indicating potential for optoelectronic applications. Calculations of the elastic properties demonstrate that all compounds are mechanically stable and exhibit ductile behaviour. Thermoelectric analysis indicates high Seebeck coefficients alongside good electrical conductivity, particularly at low to moderate temperatures, suggesting promising performance for energy conversion applications. These findings position FrYBi alloys as compelling candidates for next-generation thermoelectric and optoelectronic devices.