In this work, we study interfaces in ferrocene-based (Fc) polymers for use in bulk heterojunction (BHJ) solar cells. We investigate the potential to tune the porosity in these materials, with the aim to improve control over BHJ device morphologies. Density functional theory (DFT) and time-dependent (TD)DFT calculations were carried out in combination with gas sorption analysis to determine structure-property relationships in Fc-based polymer systems. The 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 structure-property relationships in ferrocene-based polymer materials

ACS Spring Meeting 2021

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