Critical Role of Water in Defect Aggregation and Chemical Degradation of Perovskite Solar Cells
- 12 April 2018
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry Letters
- Vol. 9 (9), 2196-2201
- https://doi.org/10.1021/acs.jpclett.8b00406
Abstract
The chemical stability of methylammonium lead iodide (MAPbI3) under humid conditions remains the primary challenge facing halide perovskite solar cells. We investigate defect processes in the water-intercalated iodide perovskite (MAPbI3_H2O) and monohydrated phase (MAPbI3·H2O) within a first-principles thermodynamic framework. We consider the formation energies of isolated and aggregated vacancy defects with different charge states under I-rich and I-poor conditions. It is found that a PbI2 (partial Schottky) vacancy complex can be formed readily, while the MAI vacancy complex is difficult to form in the hydrous compounds. Vacancies in the hydrous phases create deep charge transition levels, indicating the degradation of the lead halide perovskite upon exposure to moisture. Electronic structure analysis supports a mechanism of water-mediated vacancy pair formation.Funding Information
- Engineering and Physical Sciences Research Council (EP/K016288/1)
- State Committee of Science and Technology, Democratic People's Republic of Korea (2016-20)
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