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Local grain boundary defect chemistry is quantitatively determined by analytical transmission electron microscopy and compared to equilibrium space-charge segregation models that incorporate both the electrostatic and elastic strain-energy driving forces for solute segregation.
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Alongside, XRD also demonstrates that grain boundary defects are also generated.
Finally, the nature of defects in NG was probed and found that they are boundary defects.
(d) Removal of grain boundary defects, grain growth, and phase transformation to larger rutile nanocrystallites (on 950°C annealing).
Polycrystalline materials are composed of small nanocrystalline grains separated by grain boundaries, which lead to a large number of grain boundary defects.
This reversibility is hypothesised to be due to the unique grain boundary structure of this material, where ferroelectric domain walls do not interact strongly with grain boundary defects.
It is believed that less grain boundary defects will be available for the cases of larger grains, benefiting to the charge transfer and recombination reduction.
Removal of grain boundary defects and increase of crystallite size reduce the stress field in this region, resulting in the release of lattice strain [22, 23].
Anatase-to-rutile phase transformation is governed by the annealing temperature, compactness of the anatase nanocrystallites, and grain boundary defects [9, 11].
Annealing in air at 950°C removes grain boundary defects and increases the grain size with a majority of 98% rutile phase.
In this work, an anti-solvent process was used to fabricate a perovskite-PCBM bulk heterojunction, in which PCBM diffused in CH3NH3PbI3 and passivated grain boundary defects.
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