Modeling of Ion Transfer Processes in CsPbBr3 Crystals

In the research paper, an analysis of voids and channels in the crystal structure of CsPbBr
3
is carried out with the help of ToposPro 5.5.2.0 - the automated stereo atomic crystal structure analysis system for determining significant voids and channels. The Voronoi-Dirichlet partition is used to tackle these crystal-chemical tasks. The geometric characteristics of the voids and channels are calculated. It is found that all elementary voids are significant for CsPbBr
3
, but the channels that can pass
$\text{Cs}^{+}$
and
$\text{Pb}^{2+}$
ions do not meet the requirements. The conductivity chains of bromine ions are observed at room temperature, which may indicate ionic conductivity if the temperature increases due to the migration of anions.