This contribution provides an atomistic understanding into the impact of W, Nb, and Mo co-substitution at Hf-site of cubic HfO2 lattice to produce Hf1−xTMxO2 system at x = 25%. The calculations have been performed under the framework of density functional theory supported by Habbured parameter (DFT+U). Structural analysis demonstrates that the recorded lattice constants is in good coherence with the previously published results. For the lattice parameters, contraction by 1.33% comparing with the host system has been reported. Furthermore, the doping effect of TM on the band gap leads to its reduction in the resulting Hf0.75TM0.25O2 configurations. The partial density of states (PDOS) indicate that hybridization through localized electronic energy states from TM-5 and 6 d orbitals and O-2 p orbital have participated in narrowing the band gap. Population analysis displays that Hf0.75TM0.25O2 compounds revealed ionic and covalent behavior for Hf-O and TM-O bonds, respectively. The optical investigation portrays that Hf0.75TM0.25O2 systems would absorb a broad range of ultra violet (UV) electromagnetic waves which hence consider them as suitable candidates in optoelectronic memristors industries. Optical analysis also revealed a rise in the optical conductivity and absorption in higher photon energy extent. These compounds are suitable for photovoltaic and other optoelectronic applications. The zero values of the optical conductivity for the simulated systems in a broad range of electromagnetic waves confirm the impossibility of the electronic charge transfer to be occurred through the systems and hence preventing the leakage current which is not preferred in optoelectronic devices such as metal oxide semiconductor field effect transistors (MOSFETs).
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Photovoltaic devices (PVs) were fabricated by spray-coating an ink of copper indium diselenide CuInSeR 2 R(CIS) nanocrystals as the light-absorbing layer. Without high-temperature post-deposition annealing, PVs were made on glass substrates with power conversion efficiencies of up to 1.5% and 0.9%, for Au and Mo coated respectively, under AM 1.5 illumination. UV–Vis spectrophotometer in the wavelength range 350–1500 nm. X-ray diffraction (XRD) and energy dispersive spectroscopy (EDS) analysis it is evident that CuInSeR 2 R have the chalcopyrite structure as the major phase and no secondary phase with a preferred orientation along (112) direction and The atomic ratio of Cu : In : Se in the nanocrystals is nearly 1 : 1 : 2.
A new nano-sized NiMo/TiO2-γ-Al2O3 was prepared as a Hydrodesulphurization catalyst for Iraqi gas oil with sulfur content of 8980 ppm, supplied from Al-Dura Refinery. Sol-gel method was used to prepare TiO2- γ-Al2O3 nano catalyst support with 64% TiO2, 32% Al2O3, Ni-Mo/TiO-γ-Al2O3 catalyst was prepared under vacuum impregnation conditions to loading metals with percentage 3.8 wt.% and 14 wt.% for nickel and molybdenum respectively while the percentage for alumina, and titanium became 21.7, and 58.61 respectively. The synthesized TiO2- γ-Al2O3 nanocomposites and Ni-Mo /TiO2
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In this research, A thin film of Rhodamine B dye and TiO2 Nanoparticles doped in PMMA Polymer has been prepared by a casting method. The sample was spectrum absorption by UV-Vis. The nonlinear optical properties were measured by Z- scan technique using Nd:YAG laser with (1064 nm) wavelength. The nonlinear refractive index (n2) and nonlinear absorption coefficient (β) were estimated for the thin film for different energies of the laser, n2 and β were decreased with increasing intensity of incident laser beam. Also, the type of β was two-photon absorption and n2 negative nonlinear reflective.
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