Proceedings of Online International Conference on Hybrid and Organic Photovoltaics (OnlineHOPV20)
Publication date: 22nd May 2020
The current generation of organic photovoltaic devices still lacks the required efficiency to be economically competitive. One approach to improve their efficiency is the use of materials with a high dielectric constant, thereby decreasing the effective coulombic attraction between electrons and holes and therewith facilitating their transport to the respective electrodes without suffering from recombination [1]. The most prominent strategy to this end is the use of ethylene glycol side chains which are known to increase the dielectric constant drastically [2, 3]. However, both the timescale and a clear molecular understanding of the origin of the increased dielectric constant are still lacking.
In this communication, we use a multiscale computational scheme to predict the electronic and nuclear contributions to the dielectric constant. Having access to molecular resolution, we are able to dissect the dielectric constant into molecular fragments, allowing us to clearly pinpoint the origin of these contributions. Moreover, our results unravel the timescale of these contributions and shed light on their relevance for high efficiency organic photovoltaics [4].