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

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 (Time-Dependent) Density Functional Theory ((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.