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First-principles Study on Water Dissociation in Grain Boundary of MAPbI3 Perovskite

  • M.A.A. Asad (a1), K. Sato (a1) and K. Tsuruta (a1)


Using first-principles calculation, we investigate water-dissociation dynamics in a Σ5 tilt grain boundary (GB) of Methyl-Ammonium Lead Triiodide (MAPbI3) perovskite. We find that the water dissociation process undergoes with two-step reaction at the GB: one of H ions of a water molecule that segregates into the GB is dissociated, migrates along the GB, and is attracted by an N atom in the MAPbI3, following the H-ion release from the ammonium. The process thereby generates OH ion and, in turn, leads to possible initiation of the degradation for crystallinity in the perovskite.


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