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

Handle URI:
http://hdl.handle.net/10754/623832
Title:
Excitonic and Polaronic Properties of 2D Hybrid Organic–Inorganic Perovskites
Authors:
Yin, Jun; Li, Hong; Cortecchia, Daniele; Soci, Cesare; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
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.
KAUST Department:
Laboratory for Computational and Theoretical Chemistry of Advanced Materials; Physical Sciences and Engineering (PSE) Division
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.
Publisher:
American Chemical Society (ACS)
Journal:
ACS Energy Letters
Issue Date:
20-Jan-2017
DOI:
10.1021/acsenergylett.6b00659
Type:
Article
ISSN:
2380-8195; 2380-8195
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.
Additional Links:
http://pubs.acs.org/doi/abs/10.1021/acsenergylett.6b00659
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorYin, Junen
dc.contributor.authorLi, Hongen
dc.contributor.authorCortecchia, Danieleen
dc.contributor.authorSoci, Cesareen
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2017-05-31T11:23:08Z-
dc.date.available2017-05-31T11:23:08Z-
dc.date.issued2017-01-20en
dc.identifier.citationYin 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.en
dc.identifier.issn2380-8195en
dc.identifier.issn2380-8195en
dc.identifier.doi10.1021/acsenergylett.6b00659en
dc.identifier.urihttp://hdl.handle.net/10754/623832-
dc.description.abstractWe 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.en
dc.description.sponsorshipThis 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.en
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acsenergylett.6b00659en
dc.titleExcitonic and Polaronic Properties of 2D Hybrid Organic–Inorganic Perovskitesen
dc.typeArticleen
dc.contributor.departmentLaboratory for Computational and Theoretical Chemistry of Advanced Materialsen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalACS Energy Lettersen
dc.contributor.institutionDivision of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371en
dc.contributor.institutionEnergy Research Institute@NTU (ERI@N), Research Techno Plaza, Nanyang Technological University, 50 Nanyang Drive, Singapore 637553en
kaust.authorYin, Junen
kaust.authorLi, Hongen
kaust.authorBredas, Jean-Lucen
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