Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.14279/22793
Title: Exciton-Phonon Interactions in Monolayer Germanium Selenide from First Principles
Authors: Huang, Tianlun Allan 
Zacharias, Marios 
Lewis, D Kirk 
Giustino, Feliciano 
Sharifzadeh, Sahar 
Major Field of Science: Natural Sciences
Field Category: Physical Sciences
Keywords: Electron-phonon interactions;Energy gap;Germanium compounds;Monolayers;Perturbation techniques;Semiconducting germanium;Wave functions
Issue Date: 22-Apr-2021
Source: The Journal of Physical Chemistry Letters, 2021, vol. 12, no. 15, pp. 3802 - 3808
Volume: 12
Issue: 15
Start page: 3802
End page: 3808
Journal: The Journal of Physical Chemistry Letters 
Abstract: We investigate from first principles exciton-phonon interactions in monolayer germanium selenide, a direct gap two-dimensional semiconductor. By combining the Bethe-Salpeter approach and the special displacement method, we explore the phonon-induced renormalization of the exciton wave functions, excitation energies, and oscillator strengths. We determine a renormalization of the optical gap of 0.1 eV at room temperature, which results from the coupling of the exciton with both acoustic and optical phonons, with the strongest coupling to optical phonons at ∼100 cm-1. We also find that the exciton-phonon interaction is similar between monolayer and bulk GeSe. Overall, we demonstrate that the combination of many-body perturbation theory and special displacements offers a new route to investigate electron-phonon couplings in excitonic spectra, the resulting band gap renormalization, and the nature of phonons that couple to the exciton.
URI: https://hdl.handle.net/20.500.14279/22793
ISSN: 19487185
DOI: 10.1021/acs.jpclett.1c00264
Rights: © 2021 American Chemical Society
Attribution-NonCommercial-NoDerivatives 4.0 International
Type: Article
Affiliation : Boston University 
Cyprus University of Technology 
University of Texas at Austin 
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