Article Dans Une Revue Journal of Physical Chemistry C Année : 2025

High-Fidelity Raman Spectra Simulations Across Solids: Insights from GaS and GaSe, from Bulk to layers

Résumé

Gallium-based chalcogenides such as GaS and GaSe have garnered significant attention due to their unique properties and potential in optoelectronics and thin-film technologies. This study presents a detailed simulation of their Raman spectra, focusing on both bulk materials and thin layers. Using the CRYSTAL software built upon localized orbitals, we benchmark various functionals, including GGA, Meta-GGA, and hybrid ones, against experimental data. We also evaluate the performance of two distinct basis sets (TZVP and DZVP), highlighting their advantages in terms of accuracy and computational efficiency. Our work offers the first comprehensive Raman simulations for these materials, providing valuable insights for future research and a direct vis-à-vis with experiment.

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hal-04979319 , version 1 (06-03-2025)

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Tanguy Ferré, Stéphane Jobic, Giorgia Fugallo, Camille Latouche. High-Fidelity Raman Spectra Simulations Across Solids: Insights from GaS and GaSe, from Bulk to layers. Journal of Physical Chemistry C, 2025, 129 (11), pp.5511-5519. ⟨10.1021/acs.jpcc.4c08250⟩. ⟨hal-04979319⟩
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