The interfacial structure and bulk morphologies in organic polymer materials are relevant in a variety of optoelectronic applications including thin film solar cells and field-effect transistors. Organic semiconducting materials can be less expensive and more sustainable than solar cells containing pure silicon or heavy metals. Bulk heterojunction (BHJ) solar cells provide an efficient way to utilize organic materials in solar cells by maximizing the surface area of the charge-transfer interface. However, the variability in interface morphology due to device fabrication conditions introduces a large degree of uncertainty in the photo-conversion efficiency (PCE) of these devices. 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. We propose that introducing semiconducting Fc-based polymers into these devices will improve control over 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. Computational models were initially validated by comparison to experimental infrared absorption spectra. 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

2019 Spring National Meeting

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