Statistical Prediction of Donor-Acceptor Thiophene Copolymer Properties

20 May 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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.

Keywords

Conjugated Polymers
donor-acceptor copolymers
Electronic structure calculations

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