Identifying the impact of water on iodoplumbate complexes in various solutions is essential for linking the coordination environment of the perovskite precursor to its final perovskite solar cell (PSC) properties. In this study, we propose a digital twin approach based on X-ray absorption fine structure and molecular dynamic simulation to investigate the structure evolution of iodoplumbate complexes in precursor solutions as a function of storage time under a constant humidity environment. A full picture about what water does in the perovskite formation process is brought out, and the "making and breaking" role of water molecules is uncovered to link the structure of iodoplumbate complexes to its final properties. This study sheds light on a full picture about what water does in the perovskite formation process and the role of water, which will lead to developing water-involved strategies for consistent PSC fabrication under ambient conditions.
|Original language||English (US)|
|Number of pages||10|
|Journal||The Journal of Physical Chemistry Letters|
|State||Published - May 17 2023|
Bibliographical noteKAUST Repository Item: Exported on 2023-05-22
Acknowledgements: This work was supported by the National Key Research and Development Program of China (2021YFA1200904 and 2020YFA0710700), the National Natural Science Foundation of China (U1932201, U2032202, 31971311, 21727817), and the Innovation Program for IHEP (E25455U210).
ASJC Scopus subject areas
- Materials Science(all)