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Oxide Analogs of Halide Perovskites and the New Semiconductor Ba2AgIO6

Cite this: J. Phys. Chem. Lett. 2019, 10, 8, 1722–1728
Publication Date (Web):March 28, 2019
https://doi.org/10.1021/acs.jpclett.9b00193
Copyright © 2019 American Chemical Society
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    Abstract

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    The past few years witnessed the rise of halide perovskites as prominent materials for a wide range of optoelectronic applications. However, oxide perovskites have a much longer history and are pivotal in many technological applications. As of today, a rational connection between these important materials is missing. Here, we explore this missing link and develop a novel concept of perovskite analogs, which led us to identify a new semiconductor, Ba2AgIO6. It exhibits an electronic band structure remarkably similar to that of our recently discovered halide double perovskite Cs2AgInCl6, but with a band gap in the visible range at 1.9 eV. We show that Ba2AgIO6 and Cs2AgInCl6 are analogs of the well-known transparent conductor BaSnO3. We synthesize Ba2AgIO6 following a low-temperature solution process, and we perform crystallographic and optical characterizations. Ba2AgIO6 is a cubic oxide double perovskite with a direct low gap, opening new opportunities in perovskite-based electronics optoelectronics and energy applications.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpclett.9b00193.

    • Details on the computational methods, synthesis of Ba2AgIO6, and experimental methods; supporting figures showing the band structure of Ba2AgIO6 resolved by atomic orbitals, the square modulus of the valence band top wave function at the X high symmetry point of the Brillouin zone, and the XRD pattern for AgIO4 (PDF)

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