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High-performance metal-free coumarin sensitizers enabled by a fused hexyldifuro-pyridine it-bridge: Experimental and theoretical studies
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DOI：10.1016/j.molstruc.2026.146070.png)
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Abstract
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Herein, two coumarin dyes (CFP-1 and CFP-2) follow donor-acceptor-it-anchor (D-A-it-A) system, incorporating coumarin (D), benzothiadiazole (in CFP-1) or benzotriazole (in CFP-2) as internal acceptor (A), it-hexyldifuropyridine (it-HFP) as new fused heterocyclic it-bridge (it) and carboxylic acid as anchor unit (A) were rationally design and synthesized. UV-Vis spectroscopy, cyclic voltammetry (CV), and DFT/TD-DFT experiments were used to precisely assess the impact of the novel it-HFP on the photophysical properties, electrochemical, and photovoltaic behaviors. CFP-1 revealed red-shifted absorption at 505 nm, narrower bandgap (2.10 eV) with better power conversion efficiency (PCE) of 7.61 % (JSC = 15.88 mA cm-2, VOC = 0.823 V, FF= 0.584). Furthermore, co-sensitization system of N719 (0.2 mM) and CFP-1 (0.2 mM) observed further enhancement in PCE (8.95 %) due to considerable complementary light absorption which improved light harvesting efficiency (LHE). EIS results indicate an increase in recombination resistance (Rrec) for CFP-1 (19.92 Omega cm-2) and co-N719+CFP-1 at (27.14 Omega cm-2) as well as electron lifetime (tau eff ) (12.35 and 15.19 ms) which ascribed to elevated of Voc (0.823 and 0.848 V respectively). This study emphasizes that it-HFP an effective it-bridge for enhancing conjugation and photovoltaic performance in next-generation, metal-free coumarin sensitizers.
Keywords:
Coumarin
Heterocyclic it-bridge
Photosensitizer
DSSC
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