فهرست نشریات علمی دسترسی آزاد ایران

This study investigates the geometric and electronic properties of novel conjugated compounds derived from hydrazine using computational and experimental methods for potential application in solar cells. Density Functional Theory (DFT) at the B3LYP level with a 6-311G (dp) basis set was utilized to explore the theoretical ground state geometry and electronic structure of these materials. We examined the influence of ring structures and substituents to better understand the relationship between molecular structure and optoelectronic characteristics, with a focus on the energy levels of the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO). The HOMO-LUMO energy gap (ΔG) and open circuit voltage (Voc) analyses confirm the potential of these materials as organic dye solar cell candidates. Experimentally, the synthesis of compounds D1, D2, D3, and D4 was achieved using standard organic synthesis techniques. Intermediate compounds were synthesized via condensation reactions and further reacted to form the final hydrazone products. These compounds were purified using thin-layer chromatography and their structures were confirmed by spectroscopic techniques including NMR, IR, and MS. Comprehensive validation ensured the accuracy and reproducibility of the synthesized compounds, proving their efficacy as materials for dye-sensitized solar cells. The combined theoretical and experimental results provide a solid foundation for optimizing these dyes to enhance solar cell performance.