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    Excitonic and Polaronic Properties of 2D Hybrid Organic–Inorganic Perovskites

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    Type
    Article
    Authors
    Yin, Jun cc
    Li, Hong cc
    Cortecchia, Daniele
    Soci, Cesare cc
    Bredas, Jean-Luc cc
    KAUST Department
    KAUST Solar Center (KSC)
    Laboratory for Computational and Theoretical Chemistry of Advanced Materials
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2017-01-24
    Online Publication Date
    2017-01-24
    Print Publication Date
    2017-02-10
    Permanent link to this record
    http://hdl.handle.net/10754/623832
    
    Metadata
    Show full item record
    Abstract
    We theoretically characterize the unusual white-light emission properties of two-dimensional (2D) hybrid organic inorganic perovskites with an APbX(4) structure (where A is a bidentate organic cation and X = Cl, Br). In addition to band structure calculations including corrections due to spin orbit couplings and electron hole interactions, a computationally intensive molecular cluster approach is exploited to describe the excitonic and polaronic properties of these 2D perovskites at the atomistic level. Upon adding or removing an electron from the neutral systems, we find that strongly localized small polarons form in the 2D clusters. The polaron charge density is distributed over just lattice sites, which is consistent with the calculated large polaron binding energies, on the order of similar to 0.4-1.2 eV.
    Citation
    Yin J, Li H, Cortecchia D, Soci C, Brédas J-L (2017) Excitonic and Polaronic Properties of 2D Hybrid Organic–Inorganic Perovskites. ACS Energy Letters 2: 417–423. Available: http://dx.doi.org/10.1021/acsenergylett.6b00659.
    Sponsors
    This work was supported by King Abdullah University of Science and Technology (KAUST) and by the Singapore National Research Foundation (NRF-CRPI4-2014-03). We gratefully thank the IT Research Computing Team and Supercomputing Laboratory at KAUST for computational and storage resources as well as precious assistance.
    Publisher
    American Chemical Society (ACS)
    Journal
    ACS Energy Letters
    DOI
    10.1021/acsenergylett.6b00659
    Additional Links
    http://pubs.acs.org/doi/abs/10.1021/acsenergylett.6b00659
    ae974a485f413a2113503eed53cd6c53
    10.1021/acsenergylett.6b00659
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

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