Charge transfer properties of novel linear carbon chain-based dyes

Abstract

Dyes with unique donor and acceptor groups outperformed phenothiazine (PTZ)-containing counterparts. 2-amine pyrrole donor induced faster charge transfer (qCT) than PTZ. qCT values reveal that the pyridinium acceptor group enhances charge separation.

Computational exploration of panchromatic dye-sensitized solar cells with broad visible to near-infrared absorption: a density functional theory study

“…When comparing this approach with the conductor-like polarizable continuum model (CPCM) and IEFPCM methods, minimal variations were observed in both UV-vis absorption values and absorption intensities. 34–36 Such consistency has led to the persistent application of this model in investigations. It's important to mention that the molecules studied in this paper are currently not available experimentally, consequently, there are no experimental data for comparison.…”

“…This investigation highlighted that pairing 2-amine pyrrole with a unique electron-attracting group, a derivative of a pyrimidin–pyridinium salt not conventionally used in photovoltaic applications, henceforth named A2, resulted in superior characteristics compared to commonly used donor and acceptor groups in photovoltaics, such as phenothiazine and cyanoacrylic acid. 36 However, the UV-vis spectra of the previously modeled dyes reveal a limitation arising from maximum wavelength absorption, occurring at around 550 nm. This results in the loss of a significant portion of available solar energy.…”