Welcome to the organic electronics research group. Our aim is to combine quantum, atomistic, and coarse-graining simulation techniques in an attempt to predict macroscopic properties of organic semiconductors.

More detailed description can be found on the projects page. For those who are interested in technical details, an overview can be found here: J. Chem. Theory Comput., 2011, 7 (10), p. 3335.

Recently submitted

Design Rules for Organic Donor-Acceptor Heterojunctions: Pathway for Charge Splitting and Detrapping

C. Poelking, D. Andrienko

Organic solar cells rely on the conversion of a Frenkel exciton into free charges via a charge transfer state formed on a molecular donor-acceptor pair. These charge transfer states are strongly bound by Coulomb interactions and yet efficiently converted into charge-separated states. A microscopic understanding of this process though crucial to the functionality of any solar cell has not yet been achieved. Here we show how long-range molecular order and interfacial mixing generate homogeneous electrostatic forces that can drive charge separation and prevent minority-carrier trapping across a donor-acceptor interphase. Comparing a variety of small-molecule donor-fullerene combinations we illustrate how tuning of molecular orientation and interfacial mixing leads to a tradeoff between photovoltaic gap and charge-splitting and detrapping forces with consequences for the design of efficient photovoltaic devices.