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  1. Abstract

    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 Cs2Au2I6has 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 Cs2Au2I6a double‐perovskite material, although it is stoichiometrically a single perovskite. In contrast to most previously discussed double perovskites, Cs2Au2I6has 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 Cs2Au2I6will serve as the active material in highly efficient, nontoxic, and thin‐film perovskite solar cells in the very near future.

     
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