Driven by the quest for cheaper, more efficient organic photovoltaics (OPVs), we investigate a variety of functionalized linked porphyrin oligomers as donor materials. Our previous computational studies of such molecules have elucidated architectures of interest based on results from electronic structure calculations at the DFT level of theory. Because trends in excitation energies alone do not dictate the capability of charge transport through a material, an investigation into electron transport is required to provide a more complete picture. In our study we implement Landauer formalism (NEGF) to investigate these functionalized porphyrin oligomers. From such an analysis we hope to discover trends in functionalities that facilitate charge transport, gaining insight beneficial for rational design of OPV donor materials. Our electron transport calculations are carried out using the T-Chem code in Q-Chem 4.1.

Electron transport in porphyrin-based OPV donor materials: A computational study

247th National Meeting (2014)

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