In this work, we study interfaces in ferrocene-based (Fc) polymers for use in bulk heterojunction (BHJ) solar cells, with the aim to improve control over BHJ device morphologies. We use density functional theory (DFT) and time-dependent (TD)DFT calculations to investigate the potential to tune the charge transfer rates between these materials and non-fullerene acceptors. Results in this study provide molecular-level insights into the charge transfer and transport properties of Fc-based polymer materials and their potential for use in BHJ devices.

Computational investigation of charge transfer in ferrocene-based polymer materials

ACS Spring 2022

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.