Computationally Guided Synthesis Creates High-Efficiency Tin Halide Perovskite Nanocrystals (IMAGE)
Caption
a,b, Diagrammatic representation in side view (a) and top view (b) of the sulfur atom and its four neighbouring iodine atoms for RDF calculations. c,d, RDF plots for Na–I pairs and S–I pairs at 300 K (c) and 400 K (d) for a supercell with an FAI-rich surface that features a TEA+ replacement of FA+ in a vertical conformation, along with 2Na+ substitutions of FA+ on the surface. Here, only the four iodine atoms surrounding the sulfur atom are considered for the RDF calculations. The first peak corresponds to distances from the sulfur atom to two of these four iodine atoms, while the second peak aligns with the distances to the remaining two, signalling stable TEA⁺ adsorption on the surface. e, FWHM of the first peak in the RDF as shown in c,d, fitted with a Gaussian function. f, Surface VI formation energies for the supercell with an FAI-rich surface featuring a TEA+ replacement of FA+, along with 2Na+, 4Na+ or 6Na+ substitutions of FA+ cations at the surface.
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