Publicação: Effect of chemical modifications on the electronic structure of poly(3-hexylthiophene)
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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.
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conducting polymers, conjugated polymers, molecular modeling, Active Layer, Organic group, Organic solar cell, Oxygen atom, Poly (3-hexylthiophene), Solar spectrum, Thiophenic rings, Carrier mobility, Conducting polymers, Conjugated polymers, Density functional theory, Electronic structure, Energy gap, Molecular modeling, Solubility, Chemical modification
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Inglês
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Journal of Polymer Science, Part B: Polymer Physics, v. 51, n. 10, p. 842-846, 2013.
