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Statistical Prediction of Donor-Acceptor Thiophene Copolymer Properties

submitted on 15.05.2019, 20:26 and posted on 20.05.2019, 16:57 by Michael Cole, Ilana Kanal, Geoffrey Hutchison
This work illustrates some of the shortcomings of the standard donor-acceptor model as a tool for predicting polymer molecular orbital interactions. 8741 DFT calculations were performed for a series of co-oligomers of varying length from a diverse set of 91 thiophene monomers to explore statistical relationships between the frontier molecular orbital energies of oligomers and their degree of polymerization. These relationships were used to develop predictive models that allow for the calculation of polymer frontier molecular orbital energies. Polymer frontier molecular orbital energies have been shown to impact the device performances of many types of optoelectronic devices, including organic field effect transistors, organic photovoltaics and organic light emitting diodes.


Email Address of Submitting Author


University of Pittsburgh


United States

ORCID For Submitting Author


Declaration of Conflict of Interest

no conflict of interest