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Title: Excitonic and polaronic properties of 2D hybrid organic-inorganic perovskites
Authors: Yin, Jun
Li, Hong
Cortecchia, Daniele
Soci, Cesare
Brédas, Jean-Luc
Keywords: Science::Physics
Issue Date: 2017
Source: 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(2), 417-423. doi:10.1021/acsenergylett.6b00659
Journal: ACS Energy Letters
Abstract: We theoretically characterize the unusual white-light emission properties of two-dimensional (2D) hybrid organic–inorganic perovskites with an APbX4 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 ∼1.5 lattice sites, which is consistent with the calculated large polaron binding energies, on the order of ∼0.4–1.2 eV.
ISSN: 2380-8195
DOI: 10.1021/acsenergylett.6b00659
Rights: This document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Energy Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:ERI@N Journal Articles

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