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Poster De Conférence Année : 2018

CH3NH3+ Dynamics in CH3NH3PbBr3 by Combining Solid-State NMR and Molecular Dynamics Calculations

Résumé

The dynamical behavior of the organic cations in hybrid halide perovskites has triggered a wealth of experimental and theoretical investigations in the recent years. The intrinsic dynamical and electrical (dipolar) properties of the organic part were suggested to be responsible of some of the most noticeable features of these materials. Previous investigations [Phys. Chem. Chem. Phys. 2016, 18, 27133] have shown that static theoretical calculations of quadrupolar parameters (2H) in the orthorhombic phase of deuterated-MAPbBr3 (MA = CH3NH3+), lead to an overestimation of the linewidth broadening. This was rationalized in terms of thermally activated internal rotational dynamics of the molecular cations. Impact of the dynamics is further inspected in the present paper by a joint experimental and theoretical effort with low temperature solid-state NMR measurements (< 25K). Starting from extensive Ab initio molecular dynamics trajectories performed on large (4x4x4) supercells for both the tetragonal and orthorhombic phases [J. Phys. Chem. C 2017, 121, 20729] we use a specifically designed procedure to account for the effect of the thermally activated cation dynamics in the calculated NMR parameters, which includes the quadrupolar lineshapes of the NMR spectra.
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Dates et versions

hal-01723237 , version 1 (05-03-2018)

Identifiants

  • HAL Id : hal-01723237 , version 1

Citer

Hilal Balout, Marcelo Carignano, Laurent Le Pollès, Claire Roiland, Eric Furet, et al.. CH3NH3+ Dynamics in CH3NH3PbBr3 by Combining Solid-State NMR and Molecular Dynamics Calculations. International Conference on Perovskite Thin Film Photovoltaics, Photonics and Optoelectronics 2018 (ABXPV&PEROPTO 18), Feb 2018, Rennes, France. 2018. ⟨hal-01723237⟩
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