The role of electron-phonon coupling on optoelectronic properties of crystalline naphthalene from first principles

ORAL

Abstract

Organic molecular crystals, periodic arrays of non-covalently bound molecules held together by electrostatic and dispersion forces, are chemically diverse platforms for fundamental studies and use in optoelectronic applications. Using density functional perturbation theory, we compute the finite-temperature electronic structure of naphthalene, a prototypical molecular crystal. Due to electron-phonon interactions, the direct gap decreases by 0.2 eV at room temperature. We also compute the corresponding broadening and lifetimes of single-particle excitations relevant to transport properties. To account for the dispersive forces that play a large role in these systems, we use van der Waals density functionals to calculate the crystal structure and phonon dispersion. We compare our calculations to experiments and discuss the consequences on optoelectronic properties of naphthalene and other organic crystals.

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

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Presenters

  • Florian Brown-Altvater

    • Univ of California - Berkeley

Authors

  • Florian Brown-Altvater

    • Univ of California - Berkeley

  • Gabriel Antonius

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

  • Tonatiuh Rangel Gordillo

    • Lawrence Berkeley Natl Lab
    • Molecular Foundry, Lawrence Berkeley National Lab

  • Matteo Giantomassi

    • Univ catholique de Louvain
    • IMCN, Université Catholique de Louvain

  • Steven Louie

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

  • Claudia Draxl

    • Humboldt Univ
    • Physics, Humboldt-Universität

  • Xavier Gonze

    • Univ catholique de Louvain
    • Institute of Condensed Matter and Nanoscience, ETSF, Université Catholique de Louvain
    • IMCN, Université Catholique de Louvain
    • Universite Catholique de Louvain

  • Jeffrey Neaton

    • Molecular Foundry, Lawrence Berkeley National Laboratory; Department of Physics, University of California, Berkeley; Kavli Energy Nanosciences Institute at Berkeley
    • Physics, University of California, Berkeley; Lawrence Berkeley National Laboratory
    • Department of Physics, University of California
    • Univ of California - Berkeley
    • Lawrence Berkeley Natl Lab
    • Materials Science Division, Lawrence Berkeley National Laboratory
    • Molecular Foundry, Lawrence Berkeley National Lab
    • Physics, University of California, Berkeley
    • Department of Physics UCB; Molecular Foundry LBNL; Kavli ENSI
    • Lawrence Berkeley National Laboratory
    • Department of Physics, Univ of California - Berkeley
    • Lawrence Berkeley National Lab and University of California - Berkeley