فهرست نشریات علمی دسترسی آزاد ایران

In this study, we developed six new organic dyes MR-X (X = S, NCH3, O, C(CH3)2, Se, and Si(CH3)2) of D–π–A–π–A type based on trimethoxybenzene as an electron donor. These dyes were modified by changing the acceptor (A) auxiliary group of the reference dye MR-S. The structural, electronic, optical, and photovoltaic characteristics of these dyes were examined using DFT and TD-DFT in the solvent DMF for usage as DSSCs. The effects of modifying the acceptor (A) auxiliary group of the control substance MR-S on the structural, electronic, photovoltaic, and optical characteristics of the MR-X dyes are studied in detail. MR-X presents a band gap (Egap) between 1.57 and 1.88 eV with λabs between 504 and 684 nm. The results indicate that modifying the secondary acceptor (A) of the MR-S dye increases their charge injection capacity as well as their intramolecular charge transfer compared to the reference MR-S. This is manifested by a red shift in absorption, accompanied by a higher molar extinction coefficient. Calculated VOC values ranged from 0.34 to 0.63 eV, while LHE values varied from 0.93 to 0.99. In particular, dyes containing C(CH3)2 and Si(CH3)2 groups stand out for their superior performance compared with the other dyes studied.