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Cubic or Not Cubic?...
Cubic or Not Cubic? Combined Experimental and Computational Investigation of the Short-Range Order of Tin Halide Perovskites
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- Morana, Marta (author)
- Universita degli Studi di Firenze,University of Florence
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- Wiktor, Julia, 1988 (author)
- Chalmers tekniska högskola,Chalmers University of Technology
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Coduri, Mauro (author)
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Chiara, Rossella (author)
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- Giacobbe, C. (author)
- European Synchrotron Radiation Facility (ESRF)
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- Bright, Eleanor Lawrence (author)
- European Synchrotron Radiation Facility (ESRF)
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- Ambrosio, Francesco (author)
- Universita degli Studi di Salerno,University of Salerno,Universita degli Studi della Basilicata,University of Basilicata
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- De Angelis, F. (author)
- Prince Mohammad Bin Fahd University,Consiglo Nazionale Delle Richerche,Universita degli Studi di Perugia,University of Perugia
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Malavasi, Lorenzo (author)
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(creator_code:org_t)
- 2023-02-21
- 2023
- English.
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In: Journal of Physical Chemistry Letters. - : American Chemical Society (ACS). - 1948-7185. ; 14, s. 2178-2186
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Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Annan fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Other Physics Topics (hsv//eng)
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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- art (subject category)
- ref (subject category)
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Morana, Marta
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Wiktor, Julia, 1 ...
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Coduri, Mauro
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Chiara, Rossella
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Giacobbe, C.
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Bright, Eleanor ...
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show more...
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Ambrosio, France ...
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De Angelis, F.
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Malavasi, Lorenz ...
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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and Other Physics To ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Theoretical Chem ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Physical Science ...
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and Condensed Matter ...
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Journal of Physi ...
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Chalmers University of Technology