Bahri Deghfel

This investigation explored the structural, thermodynamic and elastic features of two predicted halide perovskites, CdLiF ₃ and CdLiCl ₃ , using reliable first-principles computations. The relaxed crystalline structures were ascertained utilizing various exchange-correlation functionals. Our results align with previously reported data, particularly when utilizing the GGA-PBE functional. Both compounds analyzed demonstrate considerable thermodynamic and mechanical stability. The study accurately predicts various physical parameters associated with the elasticity characteristics of monocrystalline and polycrystalline forms of the considered materials. CdLiF ₃ exhibits greater hardness compared to CdLiCl ₃ . Temperature-dependent fluctuations of specific macroscopic physical characteristics, such as lattice parameters, volumetric thermal expansion parameter, Debye temperature and thermal capacity, were assessed using the quasi-harmonic approximation alongside first-principles computations.

In this study, 7% manganese-doped zinc oxide (MZO) thin films with varying low thicknesses were synthesized using the spin coating method. The structural, optical, and morphological properties of MZO films with different film thickness, were systematically investigated. The crystallite structure, superficial morphology, and optical characteristics were analyzed using X-ray diffraction (XRD), atomic force microscopy (AFM), scanning electron microscopy (SEM), and ultraviolet–visible spectroscopy (UV-Vis). Structural analysis confirmed that all films exhibit a hexagonal wurtzite phase with a pronounced peak along the c-axis, and slight variation in low thickness significantly affected the structural parameters. The surface morphology demonstrated good uniformity, characterized by rounded grain shapes in the plane, while surface roughness was found to be increased with increasing film thickness. Optical analysis revealed that as the number of coatings increased, both transmittance and band gap energy decreased, accompanied by a redshift in the absorption edge across all samples. This behavior is attributed to light scattering, as well as an increase in the refractive index and dielectric function with visible light energy, influenced by the number of layers and corresponding crystallite size.