Cubic or Not Cubic? Combined Experimental and Computational Investigation of the Short-Range Order of Tin Halide Perovskites
Journal article, 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.
Author
Marta Morana
University of Florence
Julia Wiktor
Chalmers, Physics, Condensed Matter and Materials Theory
Mauro Coduri
INSTM
Rossella Chiara
INSTM
C. Giacobbe
European Synchrotron Radiation Facility (ESRF)
Eleanor Lawrence Bright
European Synchrotron Radiation Facility (ESRF)
Francesco Ambrosio
University of Salerno
University of Basilicata
F. De Angelis
Prince Mohammad Bin Fahd University
Consiglo Nazionale Delle Richerche
University of Perugia
Lorenzo Malavasi
INSTM
Journal of Physical Chemistry Letters
1948-7185 (eISSN)
Vol. 14 2178-2186Atomistic Design of Photoabsorbing Materials
Swedish Research Council (VR) (2019-03993), 2020-01-01 -- 2023-12-31.
Subject Categories
Other Physics Topics
Theoretical Chemistry
Condensed Matter Physics
DOI
10.1021/acs.jpclett.3c00105
PubMed
36808992
Related datasets
Data for "Cubic or not Cubic? Combined Experimental and Computational Investigation of the Short-Range Order of Tin Halide Perovskites" [dataset]
DOI: 10.5281/zenodo.7607925