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.
Författare
Marta Morana
Universita degli Studi di Firenze
Julia Wiktor
Chalmers, Fysik, Kondenserad materie- och materialteori
Mauro Coduri
INSTM
Rossella Chiara
INSTM
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
Consiglo Nazionale Delle Richerche
Universita degli Studi di Perugia
Lorenzo Malavasi
INSTM
Journal of Physical Chemistry Letters
1948-7185 (eISSN)
Vol. 14 2178-2186Atomistisk design av fotoadsorberande material
Vetenskapsrådet (VR) (2019-03993), 2020-01-01 -- 2023-12-31.
Ämneskategorier
Annan fysik
Teoretisk kemi
Den kondenserade materiens fysik
DOI
10.1021/acs.jpclett.3c00105
PubMed
36808992
Relaterade dataset
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