ArticleJournal of computer-aided molecular design2025
Computational investigation on the properties of alkoxysilyl-anchored near-infrared porphyrin dyes for application in dye-sensitized solar cells.
Article in Journal of computer-aided molecular design, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
New porphyrin dyes employing alkoxysilyl anchoring groups were designed using density functional theory (DFT) and time-dependent density functional theory (TD-DFT) for possible use in dye-sensitized solar cells. The new dyes, named SiA series, demonstrated more favorable charge transfer and enhanced light-harvesting efficiency (LHE) compared with SM315 dye, which utilized the conventional cyanoacrylic acid anchoring unit. Among the designed dyes, the SiA-2 displayed the superior light-harvesting properties as shown by the broadened and bathochromically shifted Q-band, most favorable LHE curve, as well as the highest calculated theoretical maximum photocurrent density ([Formula: see text]). The SiA-2 dye also showcased the most enhanced charge transfer properties based on the calculated transferred charges ([Formula: see text]), charge-transfer distance ([Formula: see text]), and change in dipole moment accompanying intermolecular charge-transfer ([Formula: see text]). Moreover, the spatial separation distance (r) between the photogenerated hole center and the surface of the TiO
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