Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene

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Horst van der, J.-W. and Bobbert, P.A. and Michels, M.A.J. and Brocks, G. and Kelly, P.J. (1999) Ab-initio calculation of quasi-particle bandstructure, exciton binding energies and dielectric properties of polythiophene. Synthetic Metals, 101 (1-3). pp. 333-334. ISSN 0379-6779

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Abstract:We use the ab-initio many-body GW method to calculate the quasi-particle spectrum of polythiophene. For the isolated chain, we find a large increase of the gap compared to DFT-LDA calculations (1.2 eV). The result (4.1 eV) exceeds experimental values, due to the absence of long-range screening in 1D. 3D screening will reduce the gap. With dielectric constants ε and ε, calculated semi-classically, εeff becomes 3.0 and the exciton binding energy is found to be about 1.0 eV; the exciton size is about 2 unit cells, i.e. 4 monomers.
Item Type:Article
Copyright:© 1999 Elsevier
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Science and Technology (TNW)
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Link to this item:http://purl.utwente.nl/publications/74020
Official URL:http://dx.doi.org/10.1016/S0379-6779(98)01314-9
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Metis ID: 128730