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    Boosting Self-Trapped Emissions in Zero-Dimensional Perovskite Heterostructures

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    Author
    Yin, Jun
    Brédas, Jean-Luc
    Bakr, Osman M.
    Mohammed, Omar F.
    Affiliation
    Univ Arizona, Dept Chem & Biochem
    Issue Date
    2020-05-22
    
    Metadata
    Show full item record
    Publisher
    AMER CHEMICAL SOC
    Citation
    Chem. Mater. 2020, 32, 12, 5036–5043
    Journal
    Chemistry of Materials
    Rights
    Copyright © 2020 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
    Collection Information
    This item from the UA Faculty Publications collection is made available by the University of Arizona with support from the University of Arizona Libraries. If you have questions, please contact us at repository@u.library.arizona.edu.
    Abstract
    Zero-dimensional (0D) inorganic perovskites have attracted great interest for white-light-emitting applications because of their broad band emissions originating from self-trapped excitons. In this work, we explore and decipher exciton self-trapping in a series of 0D inorganic perovskites, A4PbX6 and A4SnX6 (A = K, Rb, and Cs; X = Cl, Br, and I) at the density functional theory level within the theoretical framework of the one-dimensional configuration coordinate diagram. We demonstrate that the formation of self-trapped states in A4PbX6 and A4SnX6 can be attributed to local structural distortions of individual [PbX6]4– and [SnX6]4– octahedra. Importantly, with the goal of both potentially improving the stability of the Sn derivatives and enhancing the emission efficiency, we further propose and design two types of 0D perovskite heterostructures, bulk A4PbX6/A4SnX6 mixtures and A4PbX6/A4SnX6 heterojunctions. We find that these 0D heterostructures exhibit type-I energy level alignment in which energy transfer from A4PbX6 to A4SnX6 is strongly promoted. Interestingly, these heterostructures show an increase in the transition dipole moments between the ground and self-trapped states compared to the pristine 0D perovskites. Our findings provide a new material design strategy for boosting self-trapped emissions with improved air stability for white-light-emitting applications.
    Note
    Open access article
    ISSN
    0897-4756
    EISSN
    1520-5002
    DOI
    10.1021/acs.chemmater.0c00658
    Version
    Final published version
    ae974a485f413a2113503eed53cd6c53
    10.1021/acs.chemmater.0c00658
    Scopus Count
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    UA Faculty Publications

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