1999/09/29 by J. -W. van der Horst, J.-W. van der Horst, P. A. Bobbert +5 · 3 citations
Engineering · Materials Science · Physics and Astronomy · #Ab initio #Atomic physics #Band gap #Binding energy #Condensed matter physics #Conducting polymers and applications #Conductive polymer #Conjugated system #Electron #Electronic structure #Exciton #Materials science #Molecular Junctions and Nanostructures #Molecular physics #Optoelectronics #Organic Electronics and Photovoltaics #Physics #Polymer #Polythiophene #Quantum mechanics #cond-mat.mtrl-sci #cond-mat.soft
paper · pdf · doi:10.1103/physrevlett.83.4413
published as Phys. Rev. Lett. 83, 4413 (1999) · 4 pages, 1 figure
arxiv created 1999/09/29 · openalex publication_date 1999/11/22 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
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.