Tunable Perovskite-Derived Bismuth Halides: Cs3Bi2(Cl1–xIx)9

Morgan, Emily E.; Mao, Lingling; Teicher, Samuel M.  L.; Wu, Guang; Seshadri, Ram

doi:10.1021/acs.inorgchem.9b03415

Title: Tunable Perovskite-Derived Bismuth Halides: Cs₃Bi₂(Cl_1–xI_x)₉

Journal Article · Tue Feb 04 00:00:00 EST 2020 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.9b03415· OSTI ID:1802374

Morgan, Emily E. ^[1];

^[1];

^[1]; Wu, Guang ^[1];

^[1]

Univ. of California, Santa Barbara, CA (United States)

Bismuth-based perovskites are of interest as safer alternatives to lead-based optoelectronic materials. Prior studies have reported on the compounds Cs₃Bi₂Cl₉, Cs₃Bi₂I₉, and Cs₃Bi₂Cl₃I₆. Here we examine a range of compounds of the formula Cs₃Bi₂(Cl_1–xI_x)₉, where x takes values from 0.09 to 0.52. Powder and single-crystal X-ray diffraction were used to determine that all of these compounds adopt the layered vacancy-ordered perovskite structure observed for Cs₃Bi₂Cl₃I₆, which is also the high-temperature phase of Cs₃Bi₂Cl₉. We find that, even with very small iodine incorporation, the structure is switched to that of Cs₃Bi₂Cl₃I₆, with I atoms displaying a distinct preference for the capping sites on the BiX₆ octahedra. Optical absorption spectroscopy was employed to study the evolution of optical properties of these materials, and this is complemented by density functional theory electronic structure calculations. Finally, three main absorption features were observed for these compounds, and with increasing x, the lowest-energy features are red-shifted.

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Research Organization:: Univ. of California, Santa Barbara, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0012541; DMR 1720256; CNS-1725797; DMR-1720256; DGE-1650114

OSTI ID:: 1802374

Journal Information:: Inorganic Chemistry, Vol. 59, Issue 6; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Tunable Perovskite-Derived Bismuth Halides: Cs3Bi2(Cl1–xIx)9

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Title: Tunable Perovskite-Derived Bismuth Halides: Cs₃Bi₂(Cl_1–xI_x)₉