Bandgap calculations for conjugated polymers

Various molecular and solid state quantum chemical methods are compared for their performance in predicting the bandgaps of conjugated polymers. Extrapolations based on oligomers provide an alternative way to calculate bandgaps. A combination of semi-empirical geometry optimization followed by a hybrid functional density functional theory (DFT) calculation for the energy levels of molecular oligomers provides a reliable and computationally efficient method for predicting bandgaps of a group of diverse conjugated polymers.

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