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A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

preprint
revised on 15.06.2018 and posted on 18.06.2018 by Liam Wilbraham, Enrico Berardo, Lukas Turcani, Kim Jelfs, Martijn Zwijnenburg

We propose a general high-throughput virtual screening approach for the optical and electronic properties of conjugated polymers. This approach makes use of the recently developed xTB family of low-computational-cost density functional tight-binding methods from Grimme and co-workers, calibrated here to (TD-)DFT data computed for a representative diverse set of (co-)polymers. Parameters drawn from the resulting calibration using a linear model can then be applied to the xTB derived results for new polymers, thus generating near DFT-quality data with orders of magnitude reduction in computational cost. As a result, after an initial computational investment for calibration, this approach can be used to quickly and accurately screen on the order of thousands of polymers for target applications. We also demonstrate that the (opto)electronic properties of the conjugated polymers show only a very minor variation when considering different conformers and that the results of high-throughput screening are therefore expected to be relatively insensitive with respect to the conformer search methodology applied.

Funding

EPSRC (EP/N004884/1, EP/M017257/1 and EP/P005543/1), ERC (ERC-StG-PE5-CoMMaD) and the Royal Societry)

History

Email Address of Submitting Author

m.zwijnenburg@ucl.ac.uk

Email Address(es) for Other Author(s)

k.jelfs@imperial.ac.uk

Institution

University College London

Country

United Kingdom

ORCID For Submitting Author

0000-0001-5291-2130

Declaration of Conflict of Interest

no conflict of interest

Version Notes

Revised version with improved discussion of the split models and with plots where x and y have been inverted compared to the previous version.

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