Professor Heidi Hendrickson of Lafayette University

"Investigating the Porosity and Conjugation in Main-Chain Ferrocene-Based Polymers Calculated using Density Functional Theory"

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. 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. In this work, we study the structure-property relationships in ferrocene-based (Fc) polymers, with the aim to incorporate these into BHJ solar cells to 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 obtain a molecular-level description of the porosity and conductivity in Fc-based polymer systems.