Structural & Electronic Surface Dynamics Group at the Fritz Haber Institute Berlin
Published March 5, 2025 | Version v1
Dataset Open

Femtosecond electron diffraction and theoretical study of phonon dynamics in bulk MoS2 crystal

Creators

  • 1. Christian-Albrechts-Universität zu Kiel
  • 2. Fritz-Haber-Institut
  • 3. Fraunhofer Society
  • 4. ROR icon Fritz Haber Institute of the Max Planck Society
  • 5. Institut National des Sciences Appliquées de Rennes
  • 6. ROR icon Technische Universität Berlin
  • 7. ROR icon Kiel University
  • 8. ROR icon Freie Universität Berlin

Description

Experimental data of MoS2:

Femtosecond electron diffraction data of MoS2 single crystals measured at the Fritz Haber Institute in Berlin. The dataset contains one experiment (measurement_1) .

Theory data of MoS2:

  • Ab initio simulations of the phonon dynamics in MoS2 single crystals performed using time-dependent Boltzmann equation (TDBE), saved in nonthermal_phonon_temperature.tar.gz.
  • Simulations of diffuse scattering map of MoS2 based on multi-phonon scattering theory,  performed with the nonthermal phonons dynamics from TDBE, saved in simulated_diffuse_scattering.tar.gz.  

Notes

The authors gratefully acknowledge the computing time provided by the high-performance
computer Lichtenberg at the NHR Centers NHR4CES at TU Darmstadt (Project p0021280).
This work received funding from the Deutsche Forschungsgemeinschaft (DFG) within Tran-
sregio TRR 227 Ultrafast Spin Dynamics (Projects A10 and B11). Funding was also received
from the Max Planck Society and the European Research Council (ERC) under the European
Union’s Horizon 2020 research and innovation program (Grant Agreement No. ERC-2015-
CoG-682843). Y. P acknowledges funding by the DFG – project number 443988403. H.
S. acknowledges support from the Free University of Berlin and from the Swiss National
Science Foundation under Grant No. P2SKP2.184100. M.Z. was funded by the Euro-
pean Union (project ULTRA-2DPK / HORIZON-MSCA-2022-PF-01 / Grant Agreement
No. 101106654).

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