Effect of electron-phonon interaction on the opto-electronic properties of semiconducting nanoparticles

ORAL

Abstract

We report on the impact of electron-phonon coupling on the opto-electronic properties of semiconducting nanoparticles. We used a newly developed first-principle method [1] based on many-body-perturbation-theory, which efficiently combines electron-electron and electron-phonon interaction without explicitly evaluating virtual electronic orbitals. The method is implemented in the WEST code [2]. In particular we discuss carbon-based nanoparticles and chalcogenide nanostructures.

[1] R. L. McAvoy, M. Govoni and G. Galli. J. Chem. Theory Comput. 2018
[2] M. Govoni and G. Galli. J. Chem. Theory Comput. 2015. http://west-code.org/

*This work was supported by MICCoM, as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division under contract number DE-AC02-06CH11357.

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Presenters

  • Han Yang

    • University of Chicago

Authors

  • Han Yang

    • University of Chicago

  • Marco Govoni

    • Materials Science Division, Argonne National Laboratory
    • Institute for Molecular Engineering and Materials Science Division, Argonne National Laboratory
    • Materials Science Division and Institute for Molecular Engineering, Argonne National laboratory

  • Giulia Galli

    • Institute for Molecular Engineering, University of Chicago
    • Institute for Molecular Engineering and Materials Science Division, University of Chicago and Argonne National Laboratory
    • University of Chicago, Argonne National Lab
    • Institute for Molecular Engineering and Department of Chemistry, University of Chicago
    • University of Chicago and Argonne National Laboratory
    • The Institute for Molecular Engineering, University of Chicago
    • University of Chicago
    • Institute for Molecular Engineering, Univ. of Chicago; Department of Chemistry, Univ. of Chicago; Materials Science Division, Argonne National Laboratory