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Issue 32, 2011
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The role of disorder on the electronic structure of conjugated polymers. The case of poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole

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Abstract

Insight into the electronic structure of disordered poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole in an amorphous region, in comparison to an ideal two-planar cofacial oligomer system, is pursued. The atomic structure of the amorphous polymer was obtained from classical molecular dynamics. It was subsequently used to calculate the electronic states and inter- and intrachain electronic coupling integrals using the density functional theory based charge patching method. The interchain electronic coupling integrals in the amorphous system were found to be an order of magnitude smaller than in the ordered system with similar distances between the chains. The results also suggest that the electronic structure of the whole system cannot be understood as a collection of the electronic structures of individual chains. The band gap of the whole system is significantly smaller than the band gaps of individual chains. This decrease originates from the disordered long range electrostatic potential created by the dipole moments of polymer repeat units, which should be minimized if one seeks good transport properties.

Graphical abstract: The role of disorder on the electronic structure of conjugated polymers. The case of poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole

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Publication details

The article was received on 08 Feb 2011, accepted on 19 May 2011 and first published on 08 Jul 2011


Article type: Paper
DOI: 10.1039/C1CP20329K
Citation: Phys. Chem. Chem. Phys., 2011,13, 14500-14509
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    The role of disorder on the electronic structure of conjugated polymers. The case of poly-2,5-bis(phenylethynyl)-1,3,4-thiadiazole

    J.M. Granadino-Roldán, N. Vukmirović, M. Fernández-Gómez and L. Wang, Phys. Chem. Chem. Phys., 2011, 13, 14500
    DOI: 10.1039/C1CP20329K

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