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

Autor(es)

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

Afiliação do(s) autor(es)

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

^[3] IMDEA Nanosci, Inst Adv Studies, C Faraday 9, Campus Cantoblanco, Madrid 28049 - Spain

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

• Tipo de documento: Artigo Científico
• Fonte: Chemical Physics Letters; v. 645, p. 169-173, FEB 2016.
• Citações Web of Science: 17

Resumo

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)

• Processo FAPESP: 12/21983-0 - Estrutura eletrônica de materiais orgânicos para aplicações em camadas ativas de células solares
• Beneficiário: Eliezer Fernando de Oliveira
• Linha de fomento: Bolsas no Brasil - Doutorado
• Processo FAPESP: 14/20410-1 - Estrutura eletrônica de materiais orgânicos para aplicações em camadas ativas de células solares
• Beneficiário: Francisco Carlos Lavarda
• Linha de fomento: Auxílio à Pesquisa - Regular