Show simple item record

dc.contributor.authorYin, Jun
dc.contributor.authorLi, Hong
dc.contributor.authorCortecchia, Daniele
dc.contributor.authorSoci, Cesare
dc.contributor.authorBredas, Jean-Luc
dc.date.accessioned2017-05-31T11:23:08Z
dc.date.available2017-05-31T11:23:08Z
dc.date.issued2017-01-24
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.
dc.identifier.issn2380-8195
dc.identifier.issn2380-8195
dc.identifier.doi10.1021/acsenergylett.6b00659
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.
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.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttp://pubs.acs.org/doi/abs/10.1021/acsenergylett.6b00659
dc.titleExcitonic and Polaronic Properties of 2D Hybrid Organic–Inorganic Perovskites
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentLaboratory for Computational and Theoretical Chemistry of Advanced Materials
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalACS Energy Letters
dc.contributor.institutionDivision of Physics and Applied Physics, School of Physical and Mathematical Sciences, Nanyang Technological University, 21 Nanyang Link, Singapore 637371
dc.contributor.institutionEnergy Research Institute@NTU (ERI@N), Research Techno Plaza, Nanyang Technological University, 50 Nanyang Drive, Singapore 637553
kaust.personYin, Jun
kaust.personLi, Hong
kaust.personBredas, Jean-Luc
dc.date.published-online2017-01-24
dc.date.published-print2017-02-10


This item appears in the following Collection(s)

Show simple item record