Publication date: 14th December 2015
Hybrid perovskite photovoltaics based on CH3NH3PbI3 are showing rapidly increasing efficiencies and their related inorganic analogues, the caesium halide perovskites, are also viable for use in solar cells. Both CsPbI3 and CsPbBr3 materials have been synthesised and promising efficiencies have been reported and mixed halides such as CsPbI2Br have shown increased stability. The defect chemistry of CH3NH3PbI3 has been shown to have significant effects on its performance with the ion transport mechanisms examined in some detail [1]. However, the defect chemistry of the inorganic halides has been less widely studied. In this investigation, the intrinsic defects and ion migration pathways within the structures of CsMX3 (where M = Sn, Pb and X = I, Br), CH3NH3PbI3 and selected mixed halides have been examined using computational methods.
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