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dc.contributor.authorKaloni, Thaneshwor P.
dc.contributor.authorSchreckenbach, Georg
dc.contributor.authorFreund, Michael S.
dc.identifier.citationKaloni, T. P., Schreckenbach, G., & Freund, M. S. (2016). Band gap modulation in polythiophene and polypyrrole-based systems. Scientific Reports, 6en_US
dc.description.abstractIn this paper, the structural and electronic properties of polythiophene and polyprrrole-based systems have been investigated using first-principles calculations both in periodic and oligomer forms. Of particular interest is the band gap modulation through substitutions and bilayer formation. Specifically, S has been substituted by Se and Te in polythiophene, leading to polyseleophene and polytellurophene, respectively, and N has been substituted by P and As in polypyrrole. The values obtained of the binding energy suggest that all the systems studied can be realized experimentally. Stacking (bilayer formation) of pure polythiophene, polypyrrole and their derivatives leads to linear suppression of the band gap or HOMO-LUMO gap as a function of the stacking. Mixed bilayers, including one formed from polythiophene on top of polypyrrole, have also been considered. Overall, a wide range of band gaps can be achieved through substitutions and stacking. Hybrid (B3LYP) calculations also suggest the same trend in the band gap as PBE calculations. Trends in the binding energy are similar for both periodic and molecular calculations. In addition, Γ-point phonon calculations were performed in order to check the stability of selected systems.en_US
dc.description.sponsorshipPublication of this article was funded in part by the Open Access Subvention Fund and the Florida Tech Libraries.
dc.rights© Kaloni, Thaneshwor P., Schreckenbach, Georg, Freund, Michael S.2016.en_US
dc.titleBand gap modulation in polythiophene and polypyrrole-based systemsen_US

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© Kaloni, Thaneshwor P., Schreckenbach, Georg, Freund, Michael S.2016.
Except where otherwise noted, this item's license is described as © Kaloni, Thaneshwor P., Schreckenbach, Georg, Freund, Michael S.2016.