Multiscale model for disordered hybrid perovskites

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dc.contributor Aalto-yliopisto fi
dc.contributor Aalto University en
dc.contributor.author Li, Jingrui
dc.contributor.author Järvi, Jari
dc.contributor.author Rinke, Patrick
dc.date.accessioned 2018-08-01T12:37:26Z
dc.date.available 2018-08-01T12:37:26Z
dc.date.issued 2018-07-03
dc.identifier.citation Li , J , Järvi , J & Rinke , P 2018 , ' Multiscale model for disordered hybrid perovskites : The concept of organic cation pair modes ' Physical Review B , vol 98 , no. 4 , 045201 , pp. 1-13 . DOI: 10.1103/PhysRevB.98.045201 en
dc.identifier.issn 2469-9950
dc.identifier.issn 1550-235X
dc.identifier.other PURE UUID: 062d8b21-5f09-4358-9ea4-1e26ea3c31f8
dc.identifier.other PURE ITEMURL: https://research.aalto.fi/en/publications/multiscale-model-for-disordered-hybrid-perovskites(062d8b21-5f09-4358-9ea4-1e26ea3c31f8).html
dc.identifier.other PURE LINK: http://www.scopus.com/inward/record.url?scp=85049733114&partnerID=8YFLogxK
dc.identifier.other PURE FILEURL: https://research.aalto.fi/files/26688382/PhysRevB.98.045201.pdf
dc.identifier.uri https://aaltodoc.aalto.fi/handle/123456789/32661
dc.description.abstract We have studied the properties of the prototype hybrid organic-inorganic perovskite CH3NH3PbI3 using relativistic density functional theory (DFT). For our analysis we introduce the concept of CH3NH3+ "pair modes," that is, characteristic relative orientations of two neighboring CH3NH3+ cations. In our previous work [Li and Rinke, Phys. Rev. B 94, 045201 (2016)2469-995010.1103/PhysRevB.94.045201] we identified two preferential orientations that a single CH3NH3+ cation adopts in a unit cell. The total number of relevant pairs can be reduced from the resulting 196 combinations to only 25 by applying symmetry operations. DFT results of several 2×2×2 supercell models reveal the dependence of the total energy, band gap, and band structure on the distribution of CH3NH3+ cations and the pair modes. We have then analyzed the pair-mode distribution of a series of 4×4×4 supercell models with disordered CH3NH3+ cations. Our results show that diagonally oriented CH3NH3+ cations are rare in optimized CH3NH3PbI3 supercell structures. In the prevailing pair modes, the C-N bonds of the two neighboring CH3NH3+ cations are aligned approximately vertically. Furthermore, we fit the coefficients of a pair-mode expansion to our supercell DFT reference structures. The pair-mode model can then be used to quickly estimate the energies of disordered perovskite structures. Our pair-mode concept provides combined atomistic-statistical insight into disordered structures in bulk hybrid perovskite materials. en
dc.format.extent 1-13
dc.format.mimetype application/pdf
dc.language.iso en en
dc.relation.ispartofseries Physical Review B en
dc.relation.ispartofseries Volume 98, issue 4 en
dc.rights openAccess en
dc.subject.other Electronic, Optical and Magnetic Materials en
dc.subject.other Condensed Matter Physics en
dc.subject.other 114 Physical sciences en
dc.title Multiscale model for disordered hybrid perovskites en
dc.type A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä fi
dc.description.version Peer reviewed en
dc.contributor.department Computational Electronic Structure Theory
dc.contributor.department Department of Applied Physics
dc.subject.keyword Electronic, Optical and Magnetic Materials
dc.subject.keyword Condensed Matter Physics
dc.subject.keyword 114 Physical sciences
dc.identifier.urn URN:NBN:fi:aalto-201808014061
dc.identifier.doi 10.1103/PhysRevB.98.045201
dc.type.version publishedVersion


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