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

Journal Article · 26 July 2017 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.7b01529 · OSTI ID:1483862

Fang, Hong  ^[1]; Jena, Puru  ^[1]

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1. Virginia Commonwealth Univ., Richmond, VA (United States). Dept. of Physics

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. In this work, 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.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Grant/Contract Number: FG02-96ER45579; AC02-05CH11231
• OSTI ID: 1483862
• Journal Information: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 16 Vol. 8; ISSN 1948-7185
• Publisher: American Chemical SocietyCopyright Statement
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY