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RESEARCH PRODUCT

Calculation of low bandgap homopolymers: Comparison of TD-DFT methods with experimental oligomer series

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Made available in DSpace on 2018-12-11T17:26:45Z (GMT). No. of bitstreams: 0 Previous issue date: 2016-02-01 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. UNESP - Univ Estadual Paulista POSMAT - Graduate Program in Material Science and Technology, Av. Eng. Luiz Edmundo Carrijo Coube 14-01 Department for Physical Chemistry Faculty of Chemistry University of Valencia, Avda. Dr. Moliner 50 Institute for Advanced Studies IMDEA Nanoscience Campus Cantoblanco, C/Faraday 9 DF-FC UNESP - Univ Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01 UNESP - Univ Estadual Paulista POSMAT - Graduate Program in Material Science and Technology, Av. Eng. Luiz Edmundo Carrijo Coube 14-01 DF-FC UNESP - Univ Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01