Quasiparticle and optical properties of polythiophene-derived polymers

Georgy Samsonidze, Filipe J. Ribeiro, Marvin L. Cohen, and Steven G. Louie
Phys. Rev. B 90, 035123 – Published 17 July 2014

Abstract

Electron donor conjugated polymers blended with electron acceptor fullerene derivatives is one of the promising technologies for organic photovoltaics. However, with the energy conversion efficiency of only 9% in a single bulk heterojunction device structure, these solar cells are not yet competitive with conventional inorganic semiconductor technology. Some of the limitations are large optical band gaps and small electron affinities of polymers preventing the absorption of infrared radiation and leading to energy losses during charge separation at the donor-acceptor interface, respectively. In this work, we compute from first principles the quasiparticle and optical spectra of several different thiophene-, ethyne-, and vinylene-based copolymers using the GW method and the GW plus Bethe-Salpeter equation approach. One of the polymers is identified which has a preferential alignment of the energy levels at the interface with fullerene molecule compared to the reference case of polythiophene.

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  • Received 10 March 2014
  • Revised 3 July 2014

DOI:https://doi.org/10.1103/PhysRevB.90.035123

©2014 American Physical Society

Authors & Affiliations

Georgy Samsonidze*, Filipe J. Ribeiro, Marvin L. Cohen, and Steven G. Louie

  • Department of Physics, University of California, Berkeley, California 94720, USA and Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA

  • *Present address: Research and Technology Center, Robert Bosch LLC, Cambridge, Massachusetts 02142.
  • Present address: Google Inc.

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Vol. 90, Iss. 3 — 15 July 2014

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