Ab initio studies of electron-phonon coupling to the electron self-energy in organic crystals

ORAL

Abstract

Organic crystals combine properties of individual molecules and extended periodic systems. They garner much scientific interest due to their high charge carrier mobilities, and because their unique electronic and vibrational properties challenge our understanding of fundamental optoelectronic processes. In this work we use density functional perturbation theory to study the phonon-scattering lifetimes, as well as the temperature dependence of the band structure. We find that a self-consistent approach to the electron self-energy due to electron-phonon coupling yields qualitative differences compared to a conventional approach, and shows much better agreement with experimental results. We discuss efficient methods for self-consistency in organic crystals, and implications on calculating band gap renormalization and quasiparticle lifetimes of these systems.

*This work is supported by DOE and computational resources are provided by NERSC.

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Presenters

  • Florian Brown-Altvater

    • UC Berkeley/Lawrence Berkeley Natl Lab

Authors

  • Florian Brown-Altvater

    • UC Berkeley/Lawrence Berkeley Natl Lab

  • Gabriel Antonius

    • Département de Chimie, Biochimie et Physique, Université du Québec à Trois-Rivières
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • Department of Physics, University of California at Berkeley, California 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 9

  • Tonatiuh Rangel Gordillo

    • Lawrence Berkeley Natl Lab

  • Matteo Giantomassi

    • Universite catholique de Louvain
    • Université catholique de Louvain
    • Université Catholique de Louvain, IMCN/NAPS , Louvain-la-Neuve, Belgium

  • Claudia Draxl

    • Humboldt University of Berlin
    • Humboldt-Universität zu Berlin

  • Xavier Gonze

    • Université catholique de Louvain
    • Université Catholique de Louvain, IMCN/NAPS , Louvain-la-Neuve, Belgium
    • IMCN, Université catholique de Louvain
    • Universite catholique de Louvain

  • 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