Fuzzy Interpretation of Absorption in Solar Cells

This paper caters feed for the issue of ‘Energy Conservation’ taking into consideration the ideology of enhancing the availability and the utility of ‘Non-Conventional’ energy resources, as this is the medium the future globe ought to dominantly depend upon. The solar energy identified as the one in sustaining the required features of energy conservation is taken as the key factor of whose industrial element is the solar cell. This paper deals with the quanta factor of sun light on to a solar cell which is termed as the absorption to its proportionate current density generated. For this study the fuzzy interpretation is used on the various generation solar cells. The cut factors of the solar cells are fuzzyfied and analyzed with the absorption rate to predict the current density generation. Keywords: Energy, Solar cells, Absorption, Reflectivit

Crumpled sheet like graphene based WO3-Fe2O3 nanocomposites for enhanced charge transfer and solar photocatalysts for environmental remediation

The combination of two or more metal oxides onto graphene sheets with even distribution is projected to enhanced charge transfer properties in photocatalytic applications. We report, tungsten oxide (WO3) with iron oxide (Fe2O3) nanoparticles grown on graphene sheets via a facile economical one pot hydrothermal method and consequently characterized by standard analytical techniques. Synthesized Fe2O3 with WO3 nanoparticles were well ornamented on surface of the graphene sheets which have a significant charge transfer properties. The resulting hybrid WO3-Fe2O3-rGO (WFG) nanocomposites showed enhanced photocatalytic, heavy metal removal and antibacterial activities. The superior photocatalytic removal efficiencies were observed for the removal of rhodamine B (∼94%) and methylene blue dyes (∼98%) under solar light irradiation. The antibacterial activity of WFG nanocomposites were performed against Escherichia coli (E.coli) and Staphylococcus aureus (S.aureus) as models for Gram-negative and Gram-positive bacteria. The outcome of the results have an intellectual effect on the use of WFG nanocomposites to address the upcoming energy and environment issues

Molecular modeling of 3,4-pyridinedicarbonitrile dye sensitizer for solar cells using quantum chemical calculations

AbstractThe geometries, electronic structures, polarizabilities, and hyperpolarizabilities of organic dye sensitizer 3,4-pyridinedicarbonitrile was studied based on Hartree–Fock (HF) and density functional theory (DFT) using the hybrid functional B3LYP. Ultraviolet–visible (UV–Vis) spectrum was investigated by time dependent DFT (TD-DFT). Features of the electronic absorption spectrum in the visible and near-UV regions were assigned based on TD-DFT calculations. The absorption bands are assigned to π→π∗ transitions. Calculated results suggest that the three lowest energy excited states are due to photoinduced electron transfer processes. The interfacial electron transfer between semiconductor TiO2 electrode and 3,4-pyridinedicarbonitrile is due to electron injection process from excited dye to the semiconductor’s conduction band. The role of cyanine in 3,4-pyridinedicarbonitrile in geometries, electronic structures, and spectral properties were analyzed

Insights into the structural, electronic, quantum chemical properties and molecular docking studies on novel NAMPT inhibitor molecule

This research paper presents a comprehensive study on a novel NAMPT (Nicotinamide phosphoribosyl transferase) inhibitor molecule, N- [4- [(4R)-1,4-dimethyl-6-oxidanylidene-4,5-dihydropyridazin-3-yl] phenyl]-5,7-dihydropyrrolo [3,4-b] pyridine-6-carboxamide], with the potential applications in cancer therapy. We performed quantum chemical calculations with DFT and topological investigations on the molecule to understand its electronic properties and chemical behaviour. The study covers basic molecular properties, molecular planarity and various electronic properties, including the HOMO (Highest Occupied Molecular Orbital), LUMO (Lowest Unoccupied Molecular Orbital) energy levels, the energy gap of 4.09 eV, ionization potential, electron affinity, electronegativity, chemical potential, chemical hardness, chemical softness, electrophilicity index, Mulliken atomic charges, Laplacian bond order, and ESP (Electrostatic Potential) properties. Moreover, we studied the nature of bonding and interactions within the molecule using ELF (Electron Localization Function), LOL (Localized Orbital Locator), RDG (Reduced Density Gradient), and NCI (Non-covalent Interaction). An analysis of the title molecule's molecular thermodynamic properties demonstrates its intrinsic stability under thermal and quantum effects. Molecular docking studies were also performed to reveal how the molecule interacts with its target protein, exhibiting a strong binding affinity for NAMPT target proteins (7PPF and 5WI0), which could help develop future cancer drugs. This multifaceted investigation provides a detailed understanding of the molecular structure and interactions of the molecule with NAMPT protein, potentially paving the way for its potential use as a cancer therapy

Structural and optical properties of Purpurin for dye-sensitized solar cells

International audienc

DFT and TD-DFT study on geometries, electronic structures and electronic absorption of some metal free dye sensitizers for dye sensitized solar cells

International audienc