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dc.contributor.authorDai, Qingqing
dc.contributor.authorLi, Hong
dc.contributor.authorSini, Gjergji
dc.contributor.authorBredas, Jean‐Luc
dc.date.accessioned2021-12-08T22:22:27Z
dc.date.available2021-12-08T22:22:27Z
dc.date.issued2021-11-23
dc.identifier.citationDai, Q., Li, H., Sini, G., & Bredas, J.-L. (2021). Evolution of the Nature of Excitons and Electronic Couplings in Hybrid 2D Perovskites as a Function of Organic Cation π-Conjugation. Advanced Functional Materials.en_US
dc.identifier.issn1616-301X
dc.identifier.doi10.1002/adfm.202108662
dc.identifier.urihttp://hdl.handle.net/10150/662471
dc.description.abstract2D perovskites have attracted much attention, due to their organic–inorganic hybrid nature and layered configuration. Multi-quantum-well structures then generally form since the inorganic frameworks and organic spacers have typically well-separated frontier energy levels. Here, it is focused on the opposite picture where wavefunction hybridization occurs between the frontier orbitals of the two components. Such a hybridization emerges upon tuning the strength of electronic coupling between the inorganic and organic layers. A series of model diammonium organic spacers is theoretically designed with varying extent of π-conjugation along their backbones. Wavefunction hybridization is realized in a Dion-Jacobson 2D perovskite combining PbI4 inorganic layers with anthracene-bis(ethan-1-ammonium) organic spacers. An analysis of the electronic band structures points to electronic couplings as high as 30–40 meV between the organic and inorganic components. Such couplings can lead to the formation of interfacial hybrid excitons or to the appearance of Dexter-type energy transfer conducive to phosphorescence in the organic layers. Overall, the results highlight that a variety of excitonic behaviors could be observed by tuning the degree of conjugation of the organic cations and the structural proximity and electronic couplings between the organic and inorganic constituents.en_US
dc.description.sponsorshipOffice of Naval Researchen_US
dc.language.isoenen_US
dc.publisherWileyen_US
dc.rights© 2021 Wiley-VCH GmbHen_US
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en_US
dc.subject2D perovskitesen_US
dc.subjectband structuresen_US
dc.subjectDFT calculationsen_US
dc.subjectelectronic couplingsen_US
dc.subjectexcitonsen_US
dc.titleEvolution of the Nature of Excitons and Electronic Couplings in Hybrid 2D Perovskites as a Function of Organic Cation π‐Conjugationen_US
dc.typeArticleen_US
dc.identifier.eissn1616-3028
dc.contributor.departmentDepartment of Chemistry and Biochemistry, The University of Arizonaen_US
dc.identifier.journalAdvanced Functional Materialsen_US
dc.description.note12 month embargo; first published: 23 November 2021en_US
dc.description.collectioninformationThis 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.en_US
dc.eprint.versionFinal accepted manuscripten_US
dc.identifier.pii10.1002/adfm.202108662
dc.source.journaltitleAdvanced Functional Materials
dc.source.beginpage2108662


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