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

Published online by Cambridge University Press:  20 August 2019

M.A.A. Asad ,
K. Sato  and
K. Tsuruta
M.A.A. Asad
Affiliation:
Dept. of Electrical and Electronic Eng., Okayama University, Okayama700-8530, Japan
K. Sato
Affiliation:
Dept. of Electrical and Electronic Eng., Okayama University, Okayama700-8530, Japan
K. Tsuruta*
Affiliation:
Dept. of Electrical and Electronic Eng., Okayama University, Okayama700-8530, Japan
*
*(Email: tsuruta@okayama-u.ac.jp)
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Abstract

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.

Keywords

grain boundariesperovskitesmodelingsimulationcorrosion

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Articles
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MRS Advances , Volume 4 , Issue 36: Energy and Sustainability , 2019 , pp. 1965 - 1971
Copyright
Copyright © Materials Research Society 2019 

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References

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