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).

*This work is supported by the National Science Foundation. Computational resources have been provided by DOE at Lawrence Berkeley National Laboratory's NERSC facility and XSEDE resources at NICS.

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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