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

Author(s)

Oliveira, Eliezer Fernando ^[1] ; Roldao, Juan Carlos ^[1] ; Milian-Medina, Begona ^{[2, 3]} ; Lavarda, Francisco Carlos ^{[1, 4]} ; Gierschner, Johannes ^[2]

Affiliation

^[1] UNESP Univ Estadual Paulista, POSMAT Grad Program Mat Sci & Technol, Av Eng Luiz Edmundo Carrijo Coube 14-01, BR-17033360 Bauru, SP - Brazil

^[2] IMDEA Nanosci, Inst Adv Studies, C Faraday 9, Campus Cantoblanco, Madrid 28049 - Spain

^[3] Univ Valencia, Fac Chem, Dept Phys Chem, Avda Dr Moliner 50, E-46100 Valencia - Spain

^[4] UNESP Univ Estadual Paulista, DF FC, Av Eng Luiz Edmundo Carrijo Coube 14-01, BR-17033360 Bauru, SP - Brazil

• Document type: Journal article
• Source: Chemical Physics Letters; v. 645, p. 169-173, FEB 2016.
• Web of Science Citations: 17

Abstract

The performance of different DFT functionals (B3LYP, BHLYP, CAM-B3LYP, MO6HF) on the prediction of vertical transition energies E-vert 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 E-vert 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 MO6HF as the most viable method for time inexpensive and reliable prediction of semiconducting polymers at the moment. (C) 2016 Elsevier B.V. All rights reserved. (AU)

• FAPESP's process: 12/21983-0 - ELECTRONIC STRUCTURE OF ORGANIC MATERIALS FOR APPLICATIONS IN SOLAR CELLS' ACTIVE LAYERS
• Grantee: Eliezer Fernando de Oliveira
• Support Opportunities: Scholarships in Brazil - Doctorate
• FAPESP's process: 14/20410-1 - Electronic structure of organic materials for applications in the active layer of solar cells
• Grantee: Francisco Carlos Lavarda
• Support Opportunities: Regular Research Grants