Ab Initio Calculation of the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening

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 the Electronic and Optical Excitations in Polythiophene: Effects of Intra- and Interchain Screening. Physical Review Letters, 83 (21). pp. 4413-4416. ISSN 0031-9007

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Abstract:	We present an ab initio calculation of the electronic and optical excitations of an isolated polythiophene chain as well as of bulk polythiophene. We use the GW approximation for the electronic self-energy and include excitonic effects by solving the electron-hole Bethe-Salpeter equation. The inclusion of interchain screening in the case of bulk polythiophene drastically reduces both the quasiparticle band gap and the exciton binding energies, but the optical gap is hardly affected. This finding is relevant for conjugated polymers in general.
Item Type:	Article
Copyright:	© 1999 The American Physical Society
Faculty:	Science and Technology (TNW)
Research Group:	Computational Materials Science (CMS)
Link to this item:	http://purl.utwente.nl/publications/61221
Official URL:	http://dx.doi.org/10.1103/PhysRevLett.83.4413
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