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Title: Atomistic origins of CH{sub 3}NH{sub 3}PbI{sub 3} degradation to PbI{sub 2} in vacuum

We study the mechanisms of CH{sub 3}NH{sub 3}PbI{sub 3} degradation and its transformation to PbI{sub 2} by means of X-ray diffraction and the density functional theory. The experimental analysis shows that the material can degrade in both air and vacuum conditions, with humidity and temperature-annealing strongly accelerating such process. Based on ab initio calculations, we argue that even in the absence of humidity, a decomposition of the perovskite structure can take place through the statistical formation of molecular defects with a non-ionic character, whose volatility at surfaces should break the thermodynamic defect equilibria. We finally discuss the strategies that can limit such phenomenon and subsequently prolong the lifetime of the material.
Authors:
; ; ; ; ;  [1] ; ;  [2]
  1. CNR-IMM, Z.I. VIII strada 5, 95121 Catania (Italy)
  2. Graduate School of Engineering, Toin University of Yokohama, 1614 Kuroganecho, Aoba, Yokohama 225-8503 (Japan)
Publication Date:
OSTI Identifier:
22398810
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 106; Journal Issue: 13; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; AIR; AMMONIUM COMPOUNDS; ANNEALING; DECOMPOSITION; DENSITY FUNCTIONAL METHOD; HUMIDITY; LEAD IODIDES; LIFETIME; OTHER ORGANIC COMPOUNDS; PEROVSKITE; PHASE TRANSFORMATIONS; SURFACES; VOLATILITY; X-RAY DIFFRACTION