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dc.contributor.authorWelch, Eric ( Orcid Icon 0000-0002-8066-8005 )
dc.contributor.authorScolfaro, Luisa M. ( )
dc.contributor.authorZakhidov, Alex ( )
dc.date.accessioned2019-04-09T18:05:16Z
dc.date.available2019-04-09T18:05:16Z
dc.date.issued2016-12
dc.identifier.citationWelch, E., Scolfaro, L. M. & Zakhidov, A. (2016). Density functional theory + U modeling of polarons in organohalide lead perovskites. AIP Advances, 6, 125037.en_US
dc.identifier.urihttps://digital.library.txstate.edu/handle/10877/7965
dc.description.abstractWe investigate the possible formation of polarons in four organic perovskites (CH3NH3PbI3, CH3NH3PbBr3, CH3NH3PbCl3, and CH3NH3PbI2Cl1) using a density functional theory (DFT) calculations with local potentials and hybrid functionals. We show that DFT+U method with U = 8 eV predicts a correct band-gap and matches the forces on ions from hybrid calculations. We then use the DFT + U approach to study the effect of polarons, i.e. to search the configuration space and locate the lowest energy localized band gap state self-trapped hole (STH). STH configurations were found for three pure halides and one mixed halide system. Spin orbit coupling (SOC) was also taken into account and the results may be found in the supplementary material. This study focuses on the +U method; however, SOC corrections added to the DFT+U calculations also resulted in STH states in all four systems.en_US
dc.formatText
dc.format.extent5 pages
dc.format.medium1 file (.pdf)
dc.language.isoen
dc.publisherAIP Publishingen_US
dc.sourceAIP Advances, 2016, Vol. 6, 125037.
dc.subjectPolaronsen_US
dc.subjectOrganic perovskitesen_US
dc.subjectDensity Functional Theoryen_US
dc.titleDensity Functional Theory + U Modeling of Polarons in Organohalide Lead Perovskitesen_US
dc.typepublishedVersion
txstate.documenttypeArticle
dc.identifier.doihttp://dx.doi.org/10.1063/1.4972341
dc.rights.licenseCreative Commons License
This work is licensed under a Creative Commons Attribution 4.0 International License.
dc.description.departmentPhysics


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