Cubic or Not Cubic? Combined Experimental and Computational Investigation of the Short-Range Order of Tin Halide Perovskites

Morana, MartaUniversita degli Studi di Firenze,University of Florence (författare)

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.

Wiktor, Julia,1988Chalmers tekniska högskola,Chalmers University of Technology(Swepub:cth)wiktorj (författare)
Coduri, Mauro (författare)
Chiara, Rossella (författare)
Giacobbe, C.European Synchrotron Radiation Facility (ESRF) (författare)
Bright, Eleanor LawrenceEuropean Synchrotron Radiation Facility (ESRF) (författare)
Ambrosio, FrancescoUniversita degli Studi di Salerno,University of Salerno,Universita degli Studi della Basilicata,University of Basilicata (författare)
De Angelis, F.Prince Mohammad Bin Fahd University,Consiglo Nazionale Delle Richerche,Universita degli Studi di Perugia,University of Perugia (författare)
Malavasi, Lorenzo (författare)
Universita degli Studi di FirenzeChalmers tekniska högskola (creator_code:org_t)

Ingår i:Journal of Physical Chemistry Letters: American Chemical Society (ACS)14, s. 2178-21861948-7185

Av författaren/redakt...: Morana, Marta; Wiktor, Julia, 1 ...; Coduri, Mauro; Chiara, Rossella; Giacobbe, C.; Bright, Eleanor ...; visa fler...; Ambrosio, France ...; De Angelis, F.; Malavasi, Lorenz ...; visa färre...

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