Bulk heterojunction (BHJ) solar cells provide an efficient way to utilize organic semiconducting polymers in solar cells by maximizing the surface area of the charge-transfer interface. However, the variability in interface morphology, based on device fabrication conditions, can introduce a large degree of uncertainty in their photo-conversion efficiency (PCE). Computational approaches that provide insights into charge transfer efficiencies at the molecular-level are crucial for establishing design principles for BHJ polymer materials. In particular, computational approaches that account for variations in interfacial morphologies are necessary to guide the development of BHJ devices. <br/><br/>In this work, we study interfaces in ferrocene-based (Fc) polymers for use in BHJ solar cells, where we aim to improve control over device morphologies by introducing semiconducting Fc-based polymers into these devices. 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 key 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

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

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