Effect of the π-bridge structure on the intramolecular charge transfer of push–pull 2-phenylthiophene and 2-(furan-2-yl)pyridine derivatives

Effect of metal ions in the electron-transfer mechanism on the photovoltaic performance of SALPHEN-based DSSC: experimental and theoretical studies

“…[13][14][15][16] Specifically, dynamic photo-induced intramolecular charge transfer (ICT) in the excited state reflects the change in both the electronic and structural properties of photosensitizers, which involve p-conjugation extending from the donor to the acceptor and often differ significantly from the ground-state molecular structure. [17][18][19][20] Hence, it is important to explore the electronic and optoelectronic characteristics of sensitizer molecules to reveal their electron-donating and electron-withdrawing behavior, given that they play a vital role in photo-induced ICT after photoexcitation. Density functional theory (DFT) calculations can be employed to elucidate the role of LMCT (ligand-to-metal charge transfer), MLCT, and MC (metal-centered) in the excited states of photosensitizers present in DSSCs and to corroborate experimental interpretation.…”