Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites

Karim, Maham S.; Ganose, Alex M.; Pieters, Laura; Winnie Leung, W. W.; Wade, Jessica; Zhang, Lina; Scanlon, David O.; Palgrave, Robert G.

doi:10.1021/acs.chemmater.9b03267

Title: Anion Distribution, Structural Distortion, and Symmetry-Driven Optical Band Gap Bowing in Mixed Halide Cs2SnX6 Vacancy Ordered Double Perovskites

Journal Article · Tue Nov 05 00:00:00 EST 2019 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.9b03267· OSTI ID:1766470

Karim, Maham S. ^[1]; Ganose, Alex M. ^[2]; Pieters, Laura ^[1]; Winnie Leung, W. W. ^[1];

^[3]; Zhang, Lina ^[1];

^[2];

^[1]

Univ. College London (United Kingdom)
Univ. College London (United Kingdom); Science and Technology Facilities Council (STFC), Oxford (United Kingdom). Diamond Light Source, Ltd.; Univ. College London (United Kingdom). Thomas Young Center
Imperial College, London (United Kingdom)

Mixed anion compounds in the Fm$$\bar{3}$$m vacancy ordered perovskite structure were synthesized and characterized experimentally and computationally with a focus on compounds where A = Cs⁺. Pure anion Cs₂SnX₆ compounds were formed with X = Cl, Br, and I using a room temperature solution phase method. Mixed anion compounds were formed as solid solutions of Cs₂SnCl₆ and Cs₂SnBr₆ and a second series from Cs₂SnBr₆ and Cs₂SnI₆. Single phase structures formed across the entirety of both composition series with no evidence of long-range anion ordering observed by diffraction. A distortion of the cubic A₂BX₆ structure was identified in which the spacing of the BX₆ octahedra changes to accommodate the A site cation without reduction of overall symmetry. Optical band gap values varied with anion composition between 4.89 eV in Cs₂SnCl₆ to 1.35 eV in Cs₂SnI₆ but proved highly nonlinear with changes in composition. In mixed halide compounds, it was found that lower energy optical transitions appeared that were not present in the pure halide compounds, and this was attributed to lowering of the local symmetry within the tin halide octahedra. The electronic structure was characterized by photoemission spectroscopy, and Raman spectroscopy revealed vibrational modes in the mixed halide compounds that could be assigned to particular mixed halide octahedra. This analysis was used to determine the distribution of octahedra types in mixed anion compounds, which was found to be consistent with a near-random distribution of halide anions throughout the structure, although some deviations from random halide distribution were noted in mixed iodide–bromide compounds, where the larger iodide anions preferentially adopted trans configurations.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); European Research Council (ERC); Engineering and Physical Sciences Research Council (EPSRC)

Grant/Contract Number:: AC02-05CH11231; 758345; EP/L000202; EP/N01572X/1

OSTI ID:: 1766470

Journal Information:: Chemistry of Materials, Vol. 31, Issue 22; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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