Ab-initio calculation of the electronic and optical excitations in polythiophene: effects of intra- and interchain screening

Details Ab-initio calculation of the electronic and optical excitations in polythiophene: effects of intra- and interchain screening Ab-initio calculation of the electronic and optical excitations in polythiophene: effects of intra- and interchain screening

1999-09-29

arxiv.org/abs/cond-mat/9909412v1

Phys. Rev. Lett. 83, 4413 (1999)

Physics

Condensed Matter

Materials Science

4 pages, 1 figure

Scientific paper

10.1103/PhysRevLett.83.4413

We present an 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 quasi-particle band gap and the exciton binding energies, but the optical gap is hardly affected. This finding is relevant for conjugated polymers in general.

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