Crystal and Electronic Structures of Complex Bismuth Iodides A3Bi2I9 (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics

Lehner, Anna J.; Fabini, Douglas H.; Evans, Hayden A.; Hébert, Claire-Alice; Smock, Sara R.; Hu, Jerry; Wang, Hengbin; Zwanziger, Josef W.; Chabinyc, Michael L.; Seshadri, Ram

doi:10.1021/acs.chemmater.5b03147

Title: Crystal and Electronic Structures of Complex Bismuth Iodides A₃Bi₂I₉ (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics

Journal Article · Wed Oct 14 00:00:00 EDT 2015 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.5b03147· OSTI ID:1241051

Lehner, Anna J. ^[1]; Fabini, Douglas H. ^[1]; Evans, Hayden A. ^[1]; Hébert, Claire-Alice ^[1]; Smock, Sara R. ^[1]; Hu, Jerry ^[1]; Wang, Hengbin ^[1]; Zwanziger, Josef W. ^[2]; Chabinyc, Michael L. ^[1]; Seshadri, Ram ^[1]

Univ. of California, Santa Barbara, CA (United States)
Dalhousie Univ., Halifax, NS (Canada)

Ternary bismuth halides form an interesting functional materials class in the context of the closely related Pb halide perovskite photovoltaics, especially given the significantly reduced toxicity of Bi when compared with Pb. The compounds A₃Bi₂I₉ (A = K, Rb, Cs) examined here crystallize in two different structure types: the layered defect-perovskite K₃Bi₂I₉ type, and the Cs₃Cr₂Cl₉ type. The latter structure type features isolated Bi₂I₉^3– anions. Here, the crystal structures of the ternary iodides are redetermined and a corrected structural model for Rb₃Bi₂I₉, as established by single crystal X-ray diffraction and solid state 87Rb NMR spectroscopy and supported by density functional theory (DFT) calculations is presented. A variety of facile preparation techniques for single crystals, bulk materials, as well as solution-processed thin films are described. The optical properties and electronic structures are investigated experimentally by optical absorption and ultraviolet photoemission spectroscopy and computationally by DFT calculations. Absolute band positions of the valence and conduction bands of these semiconductors, with excellent agreement of experimental and calculated values, are reported, constituting a useful input for the rational interface design of efficient electronic and optoelectronic devices. The different structural connectivity in the two different structure types, somewhat surprisingly, appears to not impact band positions or band gaps in a significant manner. Computed dielectric properties, including the finding of anomalously large Born effective charge tensors on Bi³⁺, suggest proximal structural instabilities arising from the Bi³⁺ 6s² lone pair. These anomalous Born effective charges are promising for defect screening and effective charge carrier transport. The structural, electronic, and optical properties of the complex bismuth iodides are to some extent similar to the related lead iodide perovskites. In conclusion, the deeper valence band positions in the complex bismuth iodides point to the need for different choices of hole transport materials for Bi-iodide based solar cell architectures.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

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

Grant/Contract Number:: AC02-06CH11357; DMR 1121053; CNS-0960316; SC0012541

OSTI ID:: 1241051

Journal Information:: Chemistry of Materials, Vol. 27, Issue 20; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Cited by: 376 works

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Title: Crystal and Electronic Structures of Complex Bismuth Iodides A₃Bi₂I₉ (A = K, Rb, Cs) Related to Perovskite: Aiding the Rational Design of Photovoltaics