Ultra-High-Field 67 Zn and 33 S NMR Studies Coupled with DFT Calculations Reveal the Structure of ZnS Nanoplatelets Prepared by an Organometallic Approach - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Physical Chemistry C Année : 2023

Ultra-High-Field 67 Zn and 33 S NMR Studies Coupled with DFT Calculations Reveal the Structure of ZnS Nanoplatelets Prepared by an Organometallic Approach

Martin Jakoobi
Pierre Fau
Yijue Xu
  • Fonction : Auteur
Zhehong Gan
Olivier Lafon
Yannick Coppel

Résumé

Herein, we report the successful characterization of sulfur vacancies in ZnS nanoplatelets by in-depth high-field and DNP-enhanced solid-state NMR of 33S and 67Zn nuclei and DFT modeling. This two-dimensional 1 nm-thick nanomaterial was obtained by reacting a dicyclohexyl zinc complex, ZnCy2, with (TMS)2S as the S source under mild conditions (45 °C) in dodecylamine. The joint experimental and theoretical studies on these nanoplatelets evidenced that a large fraction of the Zn and S atoms are located near the surface covered by dodecylamine and that the deviation from stoichiometry (agreeing with energy gap and photoluminescence properties of non-stoichiometric material) is due to sulfur vacancies. Additionally, this work reports the first 33S DNP-NMR spectrum reported in the literature alongside several ultra-high-field 33S and 67Zn solid-state NMR spectra.

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Matériaux
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Dates et versions

hal-04271597 , version 1 (06-11-2023)

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Ekaterina Bellan, Farahnaz Maleki, Martin Jakoobi, Pierre Fau, Katia Fajerwerg, et al.. Ultra-High-Field 67 Zn and 33 S NMR Studies Coupled with DFT Calculations Reveal the Structure of ZnS Nanoplatelets Prepared by an Organometallic Approach. Journal of Physical Chemistry C, 2023, 127 (36), pp.17809-17819. ⟨10.1021/acs.jpcc.3c02754⟩. ⟨hal-04271597⟩
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