This study rigorously investigates three 3d transition metal carbide (TMC) structures via LDA and GGA approximations. It examines cohesive energy (Ecoh), Vickers hardness (Hv), mechanical stability, and electronic properties. Notably, most 3d TMCs exhibit higher cohesive energy than nitrides, and rs-TiC demonstrates a Vickers hardness of 25.66 GPa, outperforming its nitride counterpart. The study employs theoretical calculations to expedite research, revealing mechanical stability in CrC and MnC (GGA) and CrC (LDA in cc structure), while all 3d TMCs in rs and seven in zb structures show stability. Charge transfer and bonding analysis reveal enhanced covalency along the series, influenced by the interplay between p orbitals of carbon and d orbitals of the metal. Most 3d TMCs exhibit metallic properties, excluding zb-TiC and zb-FeC in all phases. An inverse correlation between elastic constant C44 and electronic states near the Fermi level (EF) emerges, guiding applications and design. This study efficiently uncovers 3d TMC properties, offering insights for applications and design.
We have investigated the photoemission and electronic properties at the PTCDI molecules interface on TiO2 and ZnO semiconductor by means of charge transition. A simple donor acceptor scenario used to calculate the rate for electron transfer of delocalized electronics in a non-degenerately TiO2 and ZnO electrodes to redox localized acceptors in an electrolytic. The dependent of electronic transition rate on the potential at contact of PTCDI with TiO2 and ZnO semiconductors, it has been discussion using TiO2 and ZnO electrodes in aqueous solutions. The charge transfer rate is determining by the overlapping electronic coupling to the TiO2 and ZnO electrodes, the transition energy, potential and polarity media within the theoretical scenario of
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Thin films of pure tin mono-sulfide SnS and tin mono-sulfide for (1,2,3,4)% fluorine SnS:F with Thicknesses of (0.85 ±0.05) ?m and (0.45±0.05) ?m respectively were prepared by chemical spray pyrolysis technique. the effect of doping of F on structural and optical properties has been studied. X-Ray diffraction analysis showed that the prepared films were polycrystalline with orthorhombic structure. It was found that doping increased the intensity of diffraction peaks. Optical properties of all samples were studied by recording the absorption and transmission spectrum in range of wave lengths (300-900) nm. The optical energy gap for direct forbidden transi
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The influence of sintering and annealing temperatures on the structural, surface morphology, and optical properties of Ag2Cu2O4 thin films which deposited on glass substrates by pulsed laser deposition method have been studied. Ag2Cu2O4 powders have polycrystalline structure, and the Ag2Cu2O4 phase was appear as low intensity peak at 35.57o which correspond the reflection from (110) plane. Scan electron microscopy images of Ag2Cu2O4 powder has been showed agglomerate of oxide particles with platelets shape. The structure of thin films has been improved with annealing temperature. Atomic Force micrographs of Ag2Cu2O4 films showed uniform, homogenous films and the shape of grains was almost spherical and larger grain size of 97.85 nm has o
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In this paper, we used two monomers, 3,3',4,4'-benzophenone tetracarboxylic dianhydride (BTDA) and m,m'-diaminobenzophenone (m, m’-DABP), to produce polyamide acid and then converted it to polyimide (PI). The effects of phosphoric acid (H3PO4) molarity (1, 2, and 3 M) on the structural, thermal, mechanical, and electrical characteristics of the polyimides/polyaniline (PI/PANI) nanocomposites were studied. Two sharp reflection peaks were developed by the addition of PANI to PI. When 3 M H3PO4 is added, the crystalline sharp peak loses some of its intensity. The complex formation of PI/PANI-H3PO4 was confi
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