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dc.contributor.authorZhong, Xinjue
dc.contributor.authorNi, Xiaojuan
dc.contributor.authorKaplan, Alan
dc.contributor.authorZhao, Xiaoming
dc.contributor.authorIvancevic, Marko
dc.contributor.authorBall, Melissa L.
dc.contributor.authorXu, Zhaojian
dc.contributor.authorLi, Hong
dc.contributor.authorRand, Barry P
dc.contributor.authorLoo, Yueh‐Lin
dc.contributor.authorBrédas, Jean‐Luc
dc.contributor.authorKahn, Antoine
dc.date.accessioned2024-01-25T18:11:57Z
dc.date.available2024-01-25T18:11:57Z
dc.date.issued2024-01-11
dc.identifier.citationX. Zhong, X. Ni, A. Kaplan, X. Zhao, M. Ivancevic, M. L. Ball, Z. Xu, H. Li, B. P. Rand, Y.-L. Loo, J.-L. Brédas, A. Kahn, Evolution of the Electronic and Excitonic Properties in 2D Ruddlesden–Popper Perovskites Induced by Bifunctional Ligands. Adv. Energy Mater. 2024, 2304345. https://doi.org/10.1002/aenm.202304345en_US
dc.identifier.issn1614-6832
dc.identifier.doi10.1002/aenm.202304345
dc.identifier.urihttp://hdl.handle.net/10150/670767
dc.description.abstract2D Ruddlesden–Popper metal-halide perovskites exhibit structural diversity due to a variety of choices of organic ligands. Incorporating bifunctional ligands in such materials is particularly intriguing since it can result in novel electronic properties and functions. However, an in-depth understanding of the effects of bifunctional ligands on perovskite structures and, consequently, their electronic and excitonic properties, is still lacking. Here, n = 1 2D perovskites built with organic ligands containing ─CN, ─OH, ─COOH, ─phenyl (Ph), and ─CH3 functional groups are investigated using ultraviolet and inverse photoemission spectroscopies, density functional theory calculations, and tight-binding model analyses. The experimentally determined electronic gaps of the ─CN, ─COOH, ─Ph, and ─CH3 based perovskites exhibit a strong correlation with the in-plane Pb─I─Pb bond angle, while the ─OH based perovskite deviates from the linear trend. Based on the band structure calculations, this anomaly is attributed to the out-of-plane dispersion, caused predominantly by significant interlayer electronic coupling that is present in ─OH based perovskites. These results highlight the complex and diverse impacts of organic ligands on electronic properties, especially in terms of the involvement of strong interlayer electronic coupling. The impact of the bifunctional ligands on the evolution of the exciton binding energy is also addressed.en_US
dc.description.sponsorshipOffice of Naval Researchen_US
dc.language.isoenen_US
dc.publisherWileyen_US
dc.rights© 2024 Wiley-VCH GmbH.en_US
dc.rights.urihttps://rightsstatements.org/vocab/InC/1.0/en_US
dc.subjectGeneral Materials Scienceen_US
dc.subjectRenewable Energy, Sustainability and the Environmenten_US
dc.subject2D perovskitesen_US
dc.subjectbifunctional organic ligandsen_US
dc.subjectelectronic gapen_US
dc.subjectexciton binding energyen_US
dc.titleEvolution of the Electronic and Excitonic Properties in 2D Ruddlesden–Popper Perovskites Induced by Bifunctional Ligandsen_US
dc.typeArticleen_US
dc.identifier.eissn1614-6840
dc.contributor.departmentDepartment of Chemistry and Biochemistry, The University of Arizonaen_US
dc.identifier.journalAdvanced Energy Materialsen_US
dc.description.note12 month embargo; first published 11 January 2024en_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/aenm.202304345
dc.source.journaltitleAdvanced Energy Materials


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