Impact of Phonons on Electron-Hole Interactions in Semiconductors and Insulators.

ORAL  · Invited

Abstract



In this talk, I will introduce our recent ab initio generalization of the Bethe-Salpeter equation (BSE) [2] to include phonon contributions to the dielectric screening and its impact on the interaction of photoexcited electron-hole pairs (excitons) in semiconductors and insulators (including standard III-V semiconductors, but also more complex ternary halide perovskites) [1]. I will first present our initial approximate implementation of this method, based on Wannier-Mott (hydrogenic) excitons and Frohlich electron-phonon coupling, and compare this with our recently implemented general formalism. I will discuss this comparison in the context of common approximations and give an outlook on future applications of this method. Further, I will give an overview of recent studies of excitons in other materials from the halide perovskite family, and discuss the role of structural and chemical heterogeneity on the photophysical properties of this complex family of materials.

[1] Rohlfing & Louie, Phys. Rev. Lett. 81, 2312 (1998).

[2] Filip, Haber & Neaton, Phys. Rev. Lett., 127, 067401 (2021).

*Work supported by the UK-EPSRC and the US-DOE at LBNL, with computational resources from NERSC and the Molecular Foundry User Program, TACC at UT Austin (via an XSEDE/ACCESS award), Summit at Oak Ridge National Lab (via a DOE INCITE award), Marconi100 at CINECA Italy (via a PRACE award).

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Publication: Filip, Haber & Neaton, Phys. Rev. Lett., 127, 067401 (2021).

Presenters

  • Marina R Filip

    • University of Oxford

Authors

  • Marina R Filip

    • University of Oxford

  • Jonah B Haber

    • University of California, Berkeley
    • Materials Sciences Division, Lawrence Berkeley National Laboratory
    • Lawrence Berkeley National Laboratory

  • Antonios Alvertis

    • Lawrence Berkeley National Laboratory

  • Armin Eghdami

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

  • Jeffrey B Neaton

    • Lawrence Berkeley National Laboratory
    • University of California, Berkeley
    • Department of Physics, University of California, Berkeley; Materials Sciences Division, Lawrence Berkeley National Laboratory; Kavli Energy NanoScience Institute at Berkeley