Organic photovoltaic (OPV) cells are still associated with relatively low efficiencies despite recent advances. As device performance has been shown to have a large dependence on interfacial morphology, many studies have used approaches such as rate theory, quantum chemical calculations, and molecular dynamics to understand this relationship. Despite this, measuring this morphology at the nanoscale and its impact on charge transfer (CT) rates (and therefore performance) remains a challenge. In this paper we show that, by integrating the three approaches mentioned above, we were able to achieve this for the boron subphthalocyanine chloride (SubPc) and C60 OPV system. In addition to the on-top and hollow interfacial molecular orientations identified in literature, we find a new category of edge SubPc:C60 geometries that comprise most of the donor-acceptor interface. By calculating CT rates for each orientation and using molecular dynamics to model production processes that result in different interfacial features, we identify the optimal morphology for device performance due to the unique electronic structure of the on-top orientation. Our results show that this integrative approach provides a general and molecularly detailed tool for quantifying the correlation between interfacial structure and CT rates in OPV cells in order to advance the design of more efficient OPV devices.

Interfacial structure and charge transfer rates in the subphthalocyanine/C60 organic photovoltaic system

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.