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Optical excitations in poly(p-phenylene vinylene) polymer crystals in the GW plus Bethe-Salpeter equation approach

ORAL

Abstract

Conjugated polymers have been promising candidates for applications such as light-emitting diodes due to their fascinating electronic and optical properties. The optical absorption spectra of different kinds of conjugated polymers have been widely studied both experimentally and computationally. However, first-principles calculations in the literature commonly underestimate the optical gaps of conjugated polymers [1], and do not reproduce the shape of the optical absorption spectra qualitatively [2]. We investigate the optical absorption spectra and excitons in the poly(p-phenylene vinylene) (PPV) from first-principles by the GW plus Bethe-Salpeter equation (GW-BSE) approach to include relevant many-body effects. The dependence of the calculated absorption spectrum on various approximations employed in the first-principles calculations has been studied, and a calculated absorption spectrum with better match to the experimental results has been achieved.

[1]. J.-W. Van der Horst et al., Phys. Rev. B 66, 035206 (2002).
[2]. M. Rohlfing and S. G. Louie, Phys. Rev. Lett. 82, 1959 (1999).

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Presenters

  • Fangzhou Zhao

    University of California, Berkeley

Authors

  • Fangzhou Zhao

    University of California, Berkeley

  • Yang-hao Chan

    Lawrence Berkeley National Laboratory, University of California at Berkeley and Lawrence Berkeley National Laboratory, University of California, Berkeley, Department of physics, University of California at Berkeley, Berkeley, California

  • Zhenglu Li

    Department of Physics, University of California, Berkeley, UC Berkeley & Lawrence Berkeley National Laboratory, University of California at Berkeley, and Lawrence Berkeley National Laboratory, University of California at Berkeley and Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, University of California, Berkeley, Lawrence Berkeley National Laboratory and University of California at Berkeley, Department of physics, University of California at Berkeley, Berkeley, California

  • Steven G Louie

    University of California, Berkeley, Department of Physics, University of California, Berkeley, University of California at Berkeley and Lawrence Berkeley National Laboratory, UC Berkeley & Lawrence Berkeley National Laboratory, University of California at Berkeley, and Lawrence Berkeley National Laboratory, Lawrence Berkeley National Laboratory, Department of physics, University of California at Berkeley, Berkeley, California