5 years ago

Atomic-Level Design of Water-Resistant Hybrid Perovskites for Solar Cells by Using Cluster Ions

Atomic-Level Design of Water-Resistant Hybrid Perovskites for Solar Cells by Using Cluster Ions
Hong Fang, Puru Jena
Organic–inorganic hybrid perovskites have emerged as the most promising material in the development of next-generation solar cells. However, the stability of these materials exemplified by CH3NH3PbI3 is the most pressing challenge; it readily decomposes when exposed to moisture. Here, we show how one can use a particular type of cluster ions, known as pseudohalides, to enhance the water resistance of the hybrid perovskite, while maintaining its favorable electronic properties. Starting with a simple physical model, we propose a new class of water-resistant hybrid perovskites as solar-cell absorbers based on the cluster ions by using DFT calculations and ab initio molecular dynamics. Limitations of applying the currently known pseudohalides for our purpose are also discussed.

Publisher URL: http://dx.doi.org/10.1021/acs.jpclett.7b01529

DOI: 10.1021/acs.jpclett.7b01529

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