Exciton-phonon coupling and luminescence: Difference between revisions

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In this advanced tutorial, we will calculate exciton-phonon interactions from first principles by interfacing DFPT (for phonon calculations) and BSE (for exciton calculations).
 
The DFTP calculations are run with Quantum ESPRESSO, while the many-body GW-BSE calculations are run with Yambo. Finally, the exciton-phonon interaction will be obtained by combining and postprocessing the databases computed in the two previous runs. The great advantage of this workflow is that the calculations can be run in the irreducible Brillouin zones both for the electronic momenta ($k$) and the transfer momenta ($Q$, $q$) of excitons and phonons, thus speeding up considerably the jobs while reducing the IO and memory load.
 
We will first compute the exciton-phonon coupling matrix elements: these are the building blocks needed to construct experimental observables such as phonon-assisted optical spectra (such as luminescence), Raman spectra and exciton lifetimes. We will do this in the case of monolayer MoS2, a 2D system with large spin-orbit interaction.
 
As an example of application, we will consider the case of phonon-assisted luminescence. We will do this in the case of bulk hBN, a layered indirect insulator with strong electron-phonon coupling.
 
'''Note:''' this tutorial will be updated when new exc-ph tools become available in Yambopy (including full-python postprocessing, Raman spectra, interpolated lifetimes, etc).
 
== Knowledge requirements ==
This is an advanced topic: we assume that you already know something about the theory<ref name="Toyozawa" /><ref name="cudazzo" /><ref name="antonius" /><ref name="fulvio2" /><ref name="fulvio_thesis" /><ref name="pierre_thesis" /> and applications<ref name="zanfrognini" /><ref name="pierre" /><ref name="chan" /><ref name="chen" /><ref name="fulvio1" /><ref name="elena" /> of exciton-phonon physics.
 
Also, we assume that you already know how to run both a basic Yambo GW-BSE calculation and a DFPT phonon calculation with Quantum ESPRESSO.
 
 
== References ==
 
<references>
<ref name="Toyozawa" >Optical processes in solids, Toyozawa, Yutaka, and Chris Oxlade. Cambridge University Press, (2003). </ref>
<ref name='pierre'>[https://arxiv.org/abs/2212.10407 First-principles study of luminescence in hexagonal boron nitride single layer: Exciton-phonon coupling and the role of substrate],
P Lechifflart, F Paleari, D Sangalli, C Attaccalite Phys. Rev. M, '''7''' (2), 024006 (2023)</ref>
<ref name='elena'>[https://arxiv.org/abs/1807.11797 Theory of phonon-assisted luminescence in solids: Application to hexagonal boron nitride], E. Cannuccia, B. Monserrat and C. Attaccalite, Phys. Rev. B '''99''', 081109(R) (2019)</ref>
<ref name='fulvio1'>[https://arxiv.org/abs/1810.08976 Exciton-Phonon Coupling in the Ultraviolet Absorption and Emission Spectra of Bulk Hexagonal Boron Nitride], F. Paleari et al. PRL '''122''', 187401(2019) </ref>
<ref name='chen'>[https://arxiv.org/abs/2002.08913 Exciton-Phonon Interaction and Relaxation Times from First Principles],
Hsiao-Yi Chen, Davide Sangalli, and Marco Bernardi, Phys. Rev. Lett. '''125''', 107401(2020)</ref>
<ref name="pierre_thesis">[https://www.yambo-code.eu/wiki/images/5/54/These_final.pdf Exciton-phonon coupling and phonon-assisted luminescence in hexagonal Boron Nitride nanostructures], PhD Thesis, Pierre Lechifflart (2023)</ref>
<ref name='fulvio_thesis'>[https://wwwen.uni.lu/research/fstm/dphyms/people/fulvio_paleari First-principles approaches to the description of indirect absorption and luminescence spectroscopy: exciton-phonon coupling in hexagonal boron nitride], PhD thesis, Fulvio Paleari (2019)</ref>
<ref name='zanfrognini'>[https://arxiv.org/abs/2305.17554 Distinguishing different stackings in layered materials via luminescence spectroscopy], M. Zanfrognini et al. Phys. Rev. Lett. '''131''', 206902 (2023) </ref>
<ref name='marini_g'>[https://arxiv.org/abs/2402.03826 Optical absorption and photoluminescence of single layer boron nitride from a first principles cumulant approach], G. Marini, M. Calandra, P. Cudazzo, Nano Lett., '''24''', 20, 6017 (2024)</ref>
<ref name='antonius'>[https://arxiv.org/abs/1705.04245 Theory of exciton-phonon coupling], G. Antonius, S. G. Louie, Phys. Rev. B, '''105''', 085111 (2022)</ref>
<ref name='fulvio2'>[https://arxiv.org/abs/2205.02783 Exciton-phonon interaction calls for a revision of the “exciton” concept], F. Paleari, A. Marini, Phys. Rev. B, '''106''', 125403 (2022)</ref>
<ref name='cudazzo'>[First-principles description of the exciton-phonon interaction: A cumulant approach], P. Cudazzo, Phys. Rev. B, '''102''', 045136 (2020)</ref>
<ref name='chan'>[https://arxiv.org/abs/2212.08451 Exciton Lifetime and Optical Line Width Profile via Exciton–Phonon Interactions: Theory and First-Principles Calculations for Monolayer MoS2], Y-h Chan, J. B. Haber, M. H. Naik, J. B. Neaton, D. Y. Qiu, F. H. da Jornada, S. G. Louie, Nano Lett., '''23''', 9 (2023)</ref>
</references>

Revision as of 10:35, 18 September 2025

Tdgw-phonon-usc-01-1024x829.jpg

In this advanced tutorial, we will calculate exciton-phonon interactions from first principles by interfacing DFPT (for phonon calculations) and BSE (for exciton calculations).

The DFTP calculations are run with Quantum ESPRESSO, while the many-body GW-BSE calculations are run with Yambo. Finally, the exciton-phonon interaction will be obtained by combining and postprocessing the databases computed in the two previous runs. The great advantage of this workflow is that the calculations can be run in the irreducible Brillouin zones both for the electronic momenta ($k$) and the transfer momenta ($Q$, $q$) of excitons and phonons, thus speeding up considerably the jobs while reducing the IO and memory load.

We will first compute the exciton-phonon coupling matrix elements: these are the building blocks needed to construct experimental observables such as phonon-assisted optical spectra (such as luminescence), Raman spectra and exciton lifetimes. We will do this in the case of monolayer MoS2, a 2D system with large spin-orbit interaction.

As an example of application, we will consider the case of phonon-assisted luminescence. We will do this in the case of bulk hBN, a layered indirect insulator with strong electron-phonon coupling.

Note: this tutorial will be updated when new exc-ph tools become available in Yambopy (including full-python postprocessing, Raman spectra, interpolated lifetimes, etc).

Knowledge requirements

This is an advanced topic: we assume that you already know something about the theory[1][2][3][4][5][6] and applications[7][8][9][10][11][12] of exciton-phonon physics.

Also, we assume that you already know how to run both a basic Yambo GW-BSE calculation and a DFPT phonon calculation with Quantum ESPRESSO.


References

  1. ↑ Optical processes in solids, Toyozawa, Yutaka, and Chris Oxlade. Cambridge University Press, (2003).
  2. ↑ [First-principles description of the exciton-phonon interaction: A cumulant approach], P. Cudazzo, Phys. Rev. B, 102, 045136 (2020)
  3. ↑ Theory of exciton-phonon coupling, G. Antonius, S. G. Louie, Phys. Rev. B, 105, 085111 (2022)
  4. ↑ Exciton-phonon interaction calls for a revision of the “exciton” concept, F. Paleari, A. Marini, Phys. Rev. B, 106, 125403 (2022)
  5. ↑ First-principles approaches to the description of indirect absorption and luminescence spectroscopy: exciton-phonon coupling in hexagonal boron nitride, PhD thesis, Fulvio Paleari (2019)
  6. ↑ Exciton-phonon coupling and phonon-assisted luminescence in hexagonal Boron Nitride nanostructures, PhD Thesis, Pierre Lechifflart (2023)
  7. ↑ Distinguishing different stackings in layered materials via luminescence spectroscopy, M. Zanfrognini et al. Phys. Rev. Lett. 131, 206902 (2023)
  8. ↑ First-principles study of luminescence in hexagonal boron nitride single layer: Exciton-phonon coupling and the role of substrate, P Lechifflart, F Paleari, D Sangalli, C Attaccalite Phys. Rev. M, 7 (2), 024006 (2023)
  9. ↑ Exciton Lifetime and Optical Line Width Profile via Exciton–Phonon Interactions: Theory and First-Principles Calculations for Monolayer MoS2, Y-h Chan, J. B. Haber, M. H. Naik, J. B. Neaton, D. Y. Qiu, F. H. da Jornada, S. G. Louie, Nano Lett., 23, 9 (2023)
  10. ↑ Exciton-Phonon Interaction and Relaxation Times from First Principles, Hsiao-Yi Chen, Davide Sangalli, and Marco Bernardi, Phys. Rev. Lett. 125, 107401(2020)
  11. ↑ Exciton-Phonon Coupling in the Ultraviolet Absorption and Emission Spectra of Bulk Hexagonal Boron Nitride, F. Paleari et al. PRL 122, 187401(2019)
  12. ↑ Theory of phonon-assisted luminescence in solids: Application to hexagonal boron nitride, E. Cannuccia, B. Monserrat and C. Attaccalite, Phys. Rev. B 99, 081109(R) (2019)

Cite error: <ref> tag with name "marini_g" defined in <references> is not used in prior text.

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