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 2178-2186

Atomistic 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

More information

Latest update

7/17/2024