Exciton diffusion in organic crystals from first principles many-body perturbation theory

ORAL

Abstract

Molecular crystals are attractive candidates for solar energy conversion applications due to their strong light-matter interactions, large structural tunability, and the relative inexpense with which they can be synthesized and processed. In organic semiconductors, an important step in the energy conversion process is the diffusion of a photo-excited exciton to a donor-acceptor interface where charge separation of the strongly-bound electron-hole pair may occur. In this talk, we present a framework, based on ab initio density functional perturbation theory and many-body perturbation theory within the GW plus Bethe-Salpeter equation approach, for computing the rate of exciton diffusion in organic crystals. We apply our approach to select members of the oligoacene family. Through our analysis we build microscopic insight into which lattice vibrations are most important for exciton transport and how the spin state of the exciton affects the diffusion rate.

*This work is supported by the Department of Energy; computational resources provided by NERSC.

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Presenters

  • Jonah Haber

    • Physics, University of California at Berkeley
    • Physics, University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • Department of Physics, University of California Berkeley
    • University of California Berkeley

Authors

  • Jonah Haber

    • Physics, University of California at Berkeley
    • Physics, University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • Department of Physics, University of California Berkeley
    • University of California Berkeley

  • Felipe Da Jornada

    • Stanford University
    • Materials Science and Engineering, Stanford University
    • Department of Materials Science and Engineering, Stanford University
    • Stanford Univ
    • Department of Materials Science and Engineering, Stanford University, Stanford, California

  • Sivan Refaely-Abramson

    • Weizmann Institute of Science
    • Materials and Interfaces, Weizmann Institute of Science
    • Department of Materials and Interfaces, Weizmann Institute of Science

  • Gabriel Antonius

    • Département de Chimie, Biochimie et Physique, Université du Québec à Trois-Rivières

  • 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

  • Jeffrey Neaton

    • Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • Physics, University of California, Berkeley
    • University of California, Berkeley; Lawrence Berkeley National Lab; Kavli Energy NanoScience Institute at Berkeley
    • Department of Physics, University of California Berkeley
    • University of California, Berkeley
    • Physics, University of California, Berkeley, and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • University of California Berkeley