Density Functional Theory + U Modeling of Polarons in Organohalide Lead Perovskites

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dc.contributor.authorWelch, Eric
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.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.
dc.description.departmentPhysics
dc.formatText
dc.format.extent5 pages
dc.format.medium1 file (.pdf)
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.
dc.identifier.doihttp://dx.doi.org/10.1063/1.4972341
dc.identifier.urihttps://hdl.handle.net/10877/7965
dc.language.isoen
dc.publisherAIP Publishing
dc.rights.licenseThis work is licensed under a Creative Commons Attribution 4.0 International License.
dc.sourceAIP Advances, 2016, Vol. 6, 125037.
dc.subjectpolarons
dc.subjectorganic perovskites
dc.subjectdensity functional theory
dc.subjectPhysics
dc.titleDensity Functional Theory + U Modeling of Polarons in Organohalide Lead Perovskites
dc.typeArticle

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