First Principles Studies of Photoluminescence of Functional Materials

ORAL

Abstract

In order to predict the opto-electronic properties of several classes of functional materials, an accurate description of absorption and photoluminescence processes is necessary. Building on our previous work on calculations of absorption spectra from first principles [1], we present a method to compute photoluminescence spectra based on the solution of the generalized quantum Liouville equation, including electron-phonon interaction [2]. We present results for the photoluminescence spectra of organic/inorganic perovskites and of optically controllable defects in semiconductors.
[1] Ngoc Linh Nguyen, He Ma, Marco Govoni, Francois Gygi, and Giulia Galli. Phys. Rev. Lett. 122, 237402 (2019)
[2] Ryan L. McAvoy, Marco Govoni, and Giulia Galli. J. Chem. Theory. Comp. 2018, 14, 12, 6269-6275.

*This work was supported by the Center for Hybrid Organic Inorganic Semiconductors for Energy (CHOISE), an EFRC funded by DOE/BES, and Midwest Integrated Center for Computational Materials (MICCoM) as part of the CMS Program funded by DOE/BES.

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Presenters

  • Yu Jin

    • Department of Chemistry, University of Chicago

Authors

  • Yu Jin

    • Department of Chemistry, University of Chicago

  • Marco Govoni

    • Materials Science Division, Argonne National Laboratory
    • Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory
    • Argonne National Laboratory
    • Argonne National Lab
    • Argonne Natl Lab

  • Giulia Galli

    • University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA
    • University of Chicago and Argonne National Laboratory
    • Pritzker School of Molecular Engineering, The University of Chicago