Computationally Guided Synthesis Creates High-Efficiency Tin Halide Perovskite Nanocrystals (IMAGE)
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Computational studies and consequent synthetic strategy
a) Chemical potential region for the equilibrium growth of FASnI3 crystal
b) Formation energies for various point defects within the bulk crystal structure under conditions C1, C2, C3
c) Surface defect formation energies for VSn and VI on the Snl2 surface, and VFA and VI on the FAI surface
d) Total density of states for the supercell with the FAI surface and with the SnI2 surface in the absence and presence of surface defects
e) Schematic of the proposed synthesis strategy
f) Binding energies of PEA+, TEA+, Na+, K+ and Rb+
g) Total density of states for the supercell with the FAI surface where one FA+ is replaced by one PEA+, TEA+, Na+, K+ or Rb+
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