Structural Effects on Excitonic Phenomena in Organic Crystals

ORAL

Abstract

We study structural effects on single- and multi-exciton processes in organic molecular crystals. We use many-body perturbation theory within the GW approximation and the Bethe-Salpeter equation approach to calculate and compare the quasiparticle and excitonic band structures of different polymorphs of solid pentacene, and explore their implications for excited-state processes. We find that structural differences between known phases can lead to large effects on exciton-exciton interactions; and in particular, we predict very different singlet fission rates, revealing a strong sensitivity between singlet fission efficiency and crystal phase. We explore the effect of phonons on this picture, and discuss the implications of our findings on design principles and pathways to optimize photogeneration processes in organic crystals. This work supported by the Department of Energy; computational resources provided by NERSC.

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Presenters

  • Sivan Refaely-Abramson

    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Lawrence Berkeley National Laboratory
    • Materials and Interfaces, Weizmann Institute of Science, Israel
    • Weizmann Institute of Science, Lawrence Berkeley National Laboratory, University of California - Berkeley

Authors

  • Sivan Refaely-Abramson

    • Department of Materials and Interfaces, Weizmann Institute of Science
    • Lawrence Berkeley National Laboratory
    • Materials and Interfaces, Weizmann Institute of Science, Israel
    • Weizmann Institute of Science, Lawrence Berkeley National Laboratory, University of California - Berkeley

  • Jonah Haber

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

  • Felipe Da Jornada

    • Department of Physics, University of California, Berkeley
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Physics, University of California, Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab
    • Lawrence Berkeley National Lab
    • Lawrence Berkeley National Lab and University of California, Berkeley

  • Steven G. Louie

    • Physics, UC Berkeley
    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley
    • Physics Department, UC Berkeley and Lawrence Berkeley National Lab
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Physics, University of California at Berkeley
    • University of California at Berkeley and Lawrence Berkeley National Lab
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Physics, University of California, Berkeley
    • UC Berkeley and Lawrence Berkeley National Lab
    • Physics, University of California - Berkeley
    • Physics and Materials Sciences, University of California at Berkeley and Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Lab and University of California, Berkeley
    • University of California - Berkeley, Lawrence Berkeley National Laboratory

  • Jeffrey B Neaton

    • Molecular Foundry, Lawrence Berkeley National Lab
    • University of California, Berkeley
    • Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Laboratory
    • Department of Physics, University of California, Berkeley
    • UC Berkeley/Lawrence Berkeley Natl Lab
    • Lawrence Berkeley National Lab, Berkeley, CA
    • Physics, University of California, Berkeley
    • Molecular Foundry, LBNL; UC Berkeley; Kavli ENSI
    • Lawrence Berkeley National Laboratory, University of California - Berkeley, Kavli Energy NanoSciences Institute at Berkeley