Effect of chemical modifications on the electronic structure of poly(3‐hexylthiophene) |
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| Authors: | Eliézer Fernando de Oliveira Alexandre Camilo‐Jr Luiz Carlos da Silva‐Filho Francisco Carlos Lavarda |
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| Institution: | 1. POSMAT—Programa de Pós‐Gradua??o em Ciência e Tecnologia de Materiais, UNESP—Universidade Estadual Paulista, Bauru, SP, Brazil;2. 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;3. Departamento de Química, Faculdade de Ciências, UNESP—Universidade Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14‐01, 17033‐360 Bauru, SP, Brazil;4. Departamento de Física, Faculdade de Ciências, UNESP—Universidade Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14‐01, 17033‐360 Bauru, SP, Brazil |
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| 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 |
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| Keywords: | conducting polymers conjugated polymers molecular modeling |
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