Proceedings of Perovskite Thin Film Photovoltaics (ABXPV17)
Publication date: 18th December 2016
We illustrate the results of ab initio molecular dynamics simulations coupled to first principles electronic structure calculations on the effect of light absorption on the electronic and dynamical properties of organohalide lead perovskites. The role of the organic cation dynamics and of ion/defect migration is analyzed in relation to photoinduced structural transformations and solar cell operation. It is found that Frenkel defects, relatively abundant in MAPbI3 and related perovskites, undergo a light-induced dynamical transformation which may account for the observed enhanced photoluminescence quantum yield following sample irradiation. Finally, we show how most of perovskites unusual properties in terms of defects and trapping dynamics can be explained by the close similarity between the perovskite properties and the photochemistry of iodine.
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