Mixed Valence Perovskite Cs2Au2I6: A Potential Material for Thin-Film Pb-Free Photovoltaic Cells with Ultrahigh Efficiency

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New light is shed on the previously known perovskite material, Cs2Au2I6, as a potential active material for high-efficiency thin-film Pb-free photovoltaic cells. First-principles calculations demonstrate that Cs2Au2I6 has an optimal band gap that is close to the Shockley-Queisser value. The band gap size is governed by intermediate band formation. Charge disproportionation on Au makes Cs2Au2I6 a double-perovskite material, although it is stoichiometrically a single perovskite. In contrast to most previously discussed double perovskites, Cs2Au2I6 has a direct-band-gap feature, and optical simulation predicts that a very thin layer of active material is sufficient to achieve a high photoconversion efficiency using a polycrystalline film layer. The already confirmed synthesizability of this material, coupled with the state-of-the-art multiscale simulations connecting from the material to the device, strongly suggests that Cs2Au2I6 will serve as the active material in highly efficient, nontoxic, and thin-film perovskite solar cells in the very near future.
Publisher
WILEY-V C H VERLAG GMBH
Issue Date
2018-02
Language
English
Article Type
Article
Citation

ADVANCED MATERIALS, v.30, no.12

ISSN
0935-9648
DOI
10.1002/adma.201707001
URI
http://hdl.handle.net/10203/246183
Appears in Collection
EE-Journal Papers(저널논문)EEW-Journal Papers(저널논문)
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