APS Logo

Phonon screening of excitons with the ab initio GW-Bethe-Salpeter equation approach and Wannier interpolation

ORAL

Abstract

Exciton properties are critical to the optoelectronic response of materials, and can be described accurately within many-body perturbation theory (MBPT) and specifically the ab initio GW-Bethe-Salpeter (BSE) equation approach. It is however increasingly recognized that rigorous inclusion of lattice vibrations is critical to describe exciton physics, as phonons can significantly screen exciton binding energies [1]. Here we present a first-principles approach based on MBPT, building on the framework introduced in prior work [1], to compute the phonon screening of excitons entirely from first principles [2]. To do so we combine exciton properties from GW-BSE with electron-phonon interactions computed by employing Wannier interpolation methods, by utilizing a novel scheme that resolves gauge inconsistencies between these quantities [3], allowing us to increase computational efficiency by several orders of magnitude and demonstrate convergence for the phonon-screened exciton binding energy in a variety of semiconductors. This work is supported by the Center for Computational Study of Excited-State Phenomena in Energy Materials (C2SEPEM), supported by Basic Energy Sciences within the Office of Science in the US Department of Energy. Computational resources provided by NERSC.

[1] Filip, Haber, Neaton, Physical Review Letters 127, 067401 (2021)

[2] Alvertis, Haber, Li, Louie, Filip, Neaton, in preparation

[3] Li, Alvertis, Neaton, Louie, in preparation

–

Presenters

  • Antonios Alvertis

    Lawrence Berkeley National Laboratory

Authors

  • Antonios Alvertis

    Lawrence Berkeley National Laboratory

  • Jonah B Haber

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

  • Zhenglu Li

    Lawrence Berkeley National Laboratory, University of California at Berkeley, and Lawrence Berkeley National Laboratory

  • Steven G Louie

    University of California at Berkeley, University of California, Berkeley, University Of California, Berkeley, University of California at Berkeley and Lawrence Berkeley National Lab, University of California at Berkeley; Lawrence Berkeley National Lab, UC Berkeley, University of California at Berkeley, and Lawrence Berkeley National Laboratory, UC berkeley, Lawrence Berkeley National Laboratory, 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, LBNL & UC Berkeley

  • Marina R Filip

    University of Oxford

  • 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