Atomistic origins of CH3NH3PbI3 degradation to PbI2 in vacuum

被引：162

作者：

Deretzis, I. ^{[1
]}

Alberti, A. ^{[1
]}

Pellegrino, G. ^{[1
]}

Smecca, E. ^{[1
]}

Giannazzo, F. ^{[1
]}

Sakai, N. ^{[2
]}

Miyasaka, T. ^{[2
]}

La Magna, A. ^{[1
]}

机构：

[1] CNR IMM, I-95121 Catania, Italy

[2] Toin Univ Yokohama, Grad Sch Engn, Aoba Ku, Yokohama, Kanagawa 2258503, Japan

来源：

APPLIED PHYSICS LETTERS | 2015年 / 106卷 / 13期

关键词：

PEROVSKITE SOLAR-CELLS; EFFICIENCY ENHANCEMENT; GROWTH; STABILITY; LENGTHS;

D O I：

10.1063/1.4916821

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

We study the mechanisms of CH3NH3PbI3 degradation and its transformation to PbI2 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. (C) 2015 AIP Publishing LLC.

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页数：4

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