Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series
Oliveira, Eliezer Fernando [UNESP]
Roldao, Juan Carlos [UNESP]
Lavarda, Francisco Carlos [UNESP]
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The performance of different DFT functionals (B3LYP, BHLYP, CAM-B3LYP, M06HF) on the prediction of vertical transition energies Evert of low bandgap homopolymers is tested against the experimentally available oligomer series (thienopyrazines and thienothiophenes). This allows for a detailed and accurate comparison on the consistency of DFT methods for chainlength evolution and polymer limit prediction, and for an understanding of geometry and time-dependent contributions to Evert by combinatorial analysis. Together with former studies on wide/medium bandgap polymers and low bandgap co-polymers, our results on low bandgap homopolymers suggest offset-corrected M06HF as the most viable method for time inexpensive and reliable prediction of semiconducting polymers at the moment.
Chemical Physics Letters, v. 645, p. 169-173.