In this study, a theoretical scenario has been used to calculate the electronic current in sensitizer N3 molecule contact to TiO2 semiconductor for electrons in functional solar cells. It is known to play an important role on the compute the eficiency of solar cell. Some parameters of electronic current such as the transition energy, driving force energy, barrier height coupling overlapping values are determined. Transition energy is a necessary parameter to calculate the electronic current in solar cell with using wide polarity solvents Acetic acid, 2-Methoxyethanol, 1-Butanol, Methyl alcohol, chloroform, N,N-Dimethylacetamide and Ethyl alcohol via the quantum donor-acceptor system. Here, we show the results of transition energy can be varied by varied the polarity of solvents due to dielectric constant and refractive index. However, the transition energy of N3/TiO2 system has slightly increasing with increasing dielectric constant and decrease refractive index. In general, the results of electronic current decreased with increased driving force as results to decrease chemical potential of N3 dye. The N3/ZnO device is shown higher current (3.247 to10.46) × 106 with Acetic acid and reach minimum with Methyl alcohol in range (1.689 to 5.443)× 106 when the driving energy minimum ΔE0 = 0.35 eV. (5.225 to 16.837) × 104 with 1-Butanol and reach minimum in range (0.952 to3.070 ) × 104 with chloroform while for drive energy (0.55 eV) the current decrease and reach maximum (8.528 to27.481) × 102 with Methyl alcoholsolvent and reach minimum(0.176 to 0.569 ) with chloroform solvents. Consequently,the TiO2 contact with N3 is given accept current results in room temperature with Acetic acid solvent in low drive energy and with 1-Butanol and Methyl alcoholsolvents at large drive energy.
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... Show MoreThis work introduces the synthesis and the characterization of N-doped TiO2 and Co3O4 thin films prepared via DC reactive magnetron sputtering technique. N-doped TiO2 thin films was deposited on indium-tin oxide (ITO) conducting substrate at different nitrogen ratios, then the Co3O4 thin film was deposited onto the N-doped TiO2 layer to synthesize a double-layer TiO2-N/Co3O4 Photoelectrochromic device. Several techniques were used to characterize the produces which are x-ray diffraction (XRD), field emission-scanning electron microscopy (FE-SEM), Fourier-transform infrared (FTIR) spectroscopy and UV–Vis spectroscopy. The Photoelectrochromic device was characterized by UV–Vis spectroscopy and the results show that the double-layer N-dope
... Show MoreA numerical study of the double-diffusive laminar natural convection in a right triangular solar collector has been investigated in present work. The base (absorber) and glass cover of the collector are isothermal and isoconcentration surfaces, while the vertical wall is considered adiabatic and impermeable. Both aiding and opposing buoyancy forces have been studied. Governing equations in vorticity-stream function form are discretized via finite-difference method and are solved numerically by iterative successive under relaxation (SUR) technique. Computer code for MATLAB software has been developed and written to solve mathematical model. Results in the form of streamlines, isotherms, isoconcentration, average Nusselt, and average Sherw
... Show MoreA novel series of mixed-ligand complexes of the type, [ML 1 (L 2 ) 3 ]Cl x [M = Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiffbase (HL 1 ) as main ligand, nicotinamide (L 2 ) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL 1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR, 1 H-NMR, 13 C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiffbase ligand, HL 1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxy- gen atom
... Show MoreThe different interactions between cometary tail and solar wind ions are studied in the present paper based on three-dimensional Lax explicit method. The model used in this research is based on the continuity equations describing the cometary tail-solar wind interactions. Three dimensional system was considered in this paper. Simulation of the physical system was achieved using computer code written using Matlab 7.0. The parameters studied here assumed Halley comet type and include the particle density , the particles velocity v, the magnetic field strength B, dynamic pressure p and internal energy E. The results of the present research showed that the interaction near the cometary nucleus is mainly affected by the new ions added to the
... Show MoreAromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S
... Show MoreThe pandemic SARS-CoV-2 is highly transmittable with its proliferation among nations. This study aims to design and exploring the efficacy of novel nirmatrelvir derivatives as SARS entry inhibitors by adapting a molecular modeling approach combined with theoretical design. The study focuses on the preparation of these derivatives and understanding their effectiveness, with a special focus on their binding affinity to the S protein, which is pivotal for the virus’s access to the host cell. Considering molecular docking aspects in the scope of a study on nirmatrelvir derivatives and S protein, dynamics simulations with 25 nanoseconds of their binding are explored. The study shows that these derivatives might work as effective antivi
... Show MoreComparative Analysis of Economic Policy Stability between Monarchical and Republican Systems: A Theoretical Fundamental Research