Akademik Veri Yönetim Sistemi
Journal of Molecular Structure, cilt.1363, 2026 (SCI-Expanded, Scopus)
Dye-sensitized solar cells (DSSCs) represent a promising photovoltaic technology in which the molecular engineering of ruthenium-based photosensitizers plays a crucial role in enhancing device performance. In this study, three different ligand groups; Schiff bases (group 1), 2,2′-bipyridine-4,4′-dicarboxylic acid (group 2) and ammonium thiocyanate (NH₄NCS, group 3), together with RuCl₃ metal salt were employed for the synthesis of heteroleptic Ru(II) complexes: [Ru(L1) (L4) (NCS)₂] (1), [Ru(L2) (L4) (NCS)₂] (2), and [Ru(L3) (L4) (NCS)₂] (3). The Schiff base ligands were synthesized from o-phenylenediamine (L1), 1,2-diamino-4,5-difluorobenzene (L2), and 4-(tert‑butyl)-o-phenylenediamine (L3) via condensation with 4-nitrobenzaldehyde and various substituted aldehydes, and were characterized by FTIR, ICP-OES, mass spectrometry, and elemental microanalysis.The structural, electronic, and photovoltaic properties of the designed heteroleptic Ru (II) complexes, along with the reference N3 dye, were theoretically investigated using time-dependent density functional theory (TD-DFT). Their photovoltaic performances were experimentally evaluated under simulated solar illumination by measuring the open-circuit voltage (VOC), maximum power (Pmax), maximum current (Imax), maximum voltage (Vmax) and power conversion efficiency (η%). The experimental VOC values followed the order N3 (0.495 V)> 3 (0.425 V)> 1 (0.305 V)> 2 (0.165 V). Similarly, the power conversion efficiencies were ranked as N3 (8.22%)> 3 (2.64%)> 1 (0.69%)> 2 (0.022%).