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Gaussian electronic properties studies of organic materials based on pyridazine for efficient photovoltaic devices
Gaussian quantum calculations are performed to optimize geometries and obtain properties depending on the electronic and photovoltaic for some pyridazine derivatives: 6-methylpyridazin-3(2H)-one (MPYO), 6- phenylpyridazin-3(2H)-one (PPYO), 6-phenylpyridazin-3(2H)-thione (PPYS) and 5-(4-chlorobenzyl)-6- methylpyridazine-3(2H)-thione (CBMPYS). These novel four organic donor-pi-acceptor dyes (D-pi-A), used for dyesensitized solar cells (DSSC), based on pyridazine were studied by density functional theory (DFT) approaches to shed light on how the pi-conjugation order influence the performance of the dyes. The theoretical results have shown that the polarizable continuum model (PCM) were reasonably capable of predicting the excitation energies, the absorption and the emission spectra of the molecules. The HOMO and LUMO energy levels of these dyes can ensure a positive effect on the process of electron injection and dye regeneration. The trend of the calculated deltaEg gaps nicely compares with the spectral data. Key parameters in close connection with the short-circuit current density (Jsc), including light-harvesting efficiency (LHE), injection driving force (deltaGinject) and total reorganization energy (?total) were discussed. In addition, the estimated values of open-circuit photovoltage (Voc) for these dyes were presented. The calculated results of these dyes reveal that the PPYS can be used as a potential sensitizer for TiO2 nanocrystalline solar cells due to its best electronic and optical properties and good photovoltaic parameters.
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Reference£º
Pyridazine – Wikipedia,
Pyridazine | C4H4N306 – PubChem