Oliveira, Eliézer Fernando de [UNESP]Camilo-Jr, AlexandreSilva-Filho, Luiz Carlos Da [UNESP]Lavarda, Francisco Carlos [UNESP]2014-05-272014-05-272013-05-15Journal of Polymer Science, Part B: Polymer Physics, v. 51, n. 10, p. 842-846, 2013.0887-62661099-0488http://hdl.handle.net/11449/75402The 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.842-846engconducting polymersconjugated polymersmolecular modelingActive LayerOrganic groupOrganic solar cellOxygen atomPoly (3-hexylthiophene)Solar spectrumThiophenic ringsCarrier mobilityConducting polymersConjugated polymersDensity functional theoryElectronic structureEnergy gapMolecular modelingSolubilityChemical modificationArtigo10.1002/polb.23274WOS:000317362700006Acesso restrito2-s2.0-848760484589457018963105073