2021
DOI: 10.26434/chemrxiv-2021-3xx77
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Photo-excited Intramolecular Charge Transfer In Dye Sensitizers : Predictive In-silico Screening for Dye Sensitized Solar Cell Devices

Abstract: Efficient photo-induced intramolecular charge transfer (ICT) from donor to acceptor in dye molecules is the functional basis and key property in the working of dye-sensitized solar cell (DSSC). To understand the ICT process in photo-excited dye molecules, we analyse the electronic properties and structural parameters of a chosen set of experimentally synthesized donor-acceptor (D-A) and donor-$\pi$--spacer-acceptor (D-$\pi$-A) type dye molecules in their ground, excited and cationic states. The correlation bet… Show more

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