Cubic or Not Cubic? Combined Experimental and Computational Investigation of the Short-Range Order of Tin Halide Perovskites
Artikel i vetenskaplig tidskrift, 2023

Tin-based metal halide perovskites with a composition of ASnX3 (where A= MA or FA and X = I or Br) have been investigated by means of X-ray total scattering techniques coupled to pair distribution function (PDF) analysis. These studies revealed that that none of the four perovskites has a cubic symmetry at the local scale and that a degree of increasing distortion is always present, in particular when the cation size is increased, i.e., from MA to FA, and the hardness of the anion is increased, i.e., from Br- to I-. Electronic structure calculations provided good agreement with experimental band gaps for the four perovskites when local dynamical distortions were included in the calculations. The averaged structure obtained from molecular dynamics simulations was consistent with experimental local structures determined via X-ray PDF, thus highlighting the robustness of computational modeling and strengthening the correlation between experimental and computational results.


Marta Morana

Universita degli Studi di Firenze

Julia Wiktor

Chalmers, Fysik, Kondenserad materie- och materialteori

Mauro Coduri


Rossella Chiara


C. Giacobbe

European Synchrotron Radiation Facility (ESRF)

Eleanor Lawrence Bright

European Synchrotron Radiation Facility (ESRF)

Francesco Ambrosio

Universita degli Studi di Salerno

Universita degli Studi della Basilicata

F. De Angelis

Prince Mohammad Bin Fahd University

Universita degli Studi di Perugia

Consiglo Nazionale Delle Richerche

Lorenzo Malavasi


Journal of Physical Chemistry Letters

1948-7185 (eISSN)


Atomistisk design av fotoadsorberande material

Vetenskapsrådet (VR) (2019-03993), 2020-01-01 -- 2023-12-31.


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