Get access

Effect of chemical modifications on the electronic structure of poly(3-hexylthiophene)

Authors

  • Eliézer Fernando de Oliveira,

    1. POSMAT—Programa de Pós-Graduação em Ciência e Tecnologia de Materiais, UNESP—Universidade Estadual Paulista, Bauru, SP, Brazil
    Search for more papers by this author
  • Alexandre Camilo-Jr,

    1. Departamento de Física, Setor de Ciências Exatas e Naturais, UEPG - Universidade Estadual de Ponta Grossa, Av. Carlos Cavalcante 4748, Uvaranas, 84030-900 Ponta Grossa, PR, Brazil
    Search for more papers by this author
  • Luiz Carlos da Silva-Filho,

    1. POSMAT—Programa de Pós-Graduação em Ciência e Tecnologia de Materiais, UNESP—Universidade Estadual Paulista, Bauru, SP, Brazil
    2. Departamento de Química, Faculdade de Ciências, UNESP—Universidade Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01, 17033-360 Bauru, SP, Brazil
    Search for more papers by this author
  • Francisco Carlos Lavarda

    Corresponding author
    1. POSMAT—Programa de Pós-Graduação em Ciência e Tecnologia de Materiais, UNESP—Universidade Estadual Paulista, Bauru, SP, Brazil
    2. Departamento de Física, Faculdade de Ciências, UNESP—Universidade Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01, 17033-360 Bauru, SP, Brazil
    • UNESP—Univ Estadual Paulista, POSMAT—Programa de Pós-Graduação em Ciência e Tecnologia de Materiais, Bauru, SP, Brazil
    Search for more papers by this author

Abstract

The widespread use of poly(3-hexylthiophene) (P3HT) in the active layers of organic solar cells indicates that it possesses chemical stability and solubility suitable for such an application. However, it would be desirable to have a material that can maintain these properties but with a smaller bandgap, which would lead to more efficient energy harvesting of the solar spectrum. Fifteen P3HT derivatives were studied using the Density Functional Theory. The conclusion is that it is possible to obtain compounds with significantly smaller bandgaps and with solubility and stability similar to that of P3HT, mostly through the binding of oxygen atoms or conjugated organic groups to the thiophenic ring. © 2013 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys., 2013

Ancillary