Minimizing geminate recombination losses in small-molecule-based organic solar cells

Small-molecule-based organic solar cells (OSCs) are a recurrent alternative to polymer-based OSCs. Due to the higher purity and definition of small molecules compared to polymers, the morphological requirements can be more relaxed. Here, we present a series of novel rhodanine-based small-molecule electron donors and blend them with the standard acceptor PC70BM. By performing a target analysis on femtosecond spectroscopy data, we quantify the rates of geminate charge recombination. We are able to reproduce these rates by applying the Marcus–Levich–Jortner equation, using results from quantum chemical calculations. This shows that in a series of differently substituted compounds, one can correctly predict trends in geminate recombination rates by relying only on quantities that are easy to measure (cyclic voltammetry, optical spectra) or that can be calculated by relatively inexpensive methods such as (TD)DFT. Our method should thus accelerate the search for high-performance small-molecule photovoltaic blends.