Abstract
Abstract In this study, quantum chemical calculations of phenazine-based organic molecules applied in organic dye-sensitized solar cells (DSSCs) have been made and interpreted. Since DSSC molecules work with the electron push–pull system, the sequence of other compounds (2–8) from compound 1 is designed as a donor–π bridge (weak acceptor)–acceptor (D–π–A). Later, the studied molecules were expanded from 2a to 8c by lengthening the conjugation with phenyl, thiophene, and furan to the acceptor parts. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are practiced to investigate all structures and absorption spectra of molecules, respectively. It has been observed that the phenazine-based molecule series are good candidates for DSSCs, both with their band gap and their absorption spectrum results. It can be assumed that changing the HOMO and LUMO energy values of all designed structures according to compound 1 can absorb light in the organic dye-sensitized solar cells and transfer electrons to the conductivity band of TiO2. As a result, it has been resolved that various dyes can be designed for dye-sensitizing solar cells by calculating electronic energies, HOMO–LUMO energies, and absorption wavelengths.
Highlights
Wide band-gap semiconductors can be made sensitive to the visible area by adsorbing organic dyes on their surface
Within the scope of the study, it was predicted that the phenazine π-bridgebased material will carry out electron transmission with the push–pull system with donor groups attached to one side
The pulling force was increased by using cyanoacrylic acid in the acceptor part; studies were conducted to determine the performance parameters of dye-sensitized solar cells (DSSCs) of 2–8 molecules
Summary
Wide band-gap semiconductors can be made sensitive to the visible area by adsorbing organic dyes on their surface. Fujihira [1] reported the sensitization of. A dye-sensitized solar cell consists of the semiconductor film (working electrode) formed by sensitizing the nanocrystalline structure (usually TiO2) coated on the conductive glass surface with organic dye, platinumcoated conductive glass (counter electrode), and the space that connects the working electrode and the counter electrode and fills the pores of the TiO2 layer. The space conducting material consists of iodide/triiodide (I–/I3–) redox couple in an organic solvent (usually nitriles). Good insulation is required for highly volatile solvent electrolytes. The semiconductor that will be used is directly related to the dye used. The reduction (LUMO) and oxidation (HOMO) energy levels of the materials that produce organic DSSCs are selected in a way that the electron migration takes place in the desired direction and voluntarily
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