Atomic and electronic structure of cesium lead triiodide surfaces

dc.contributorAalto-yliopistofi
dc.contributorAalto Universityen
dc.contributor.authorSeidu, Azimatu
dc.contributor.authorDvorak, Marc
dc.contributor.authorRinke, Patrick
dc.contributor.authorLi, Jingrui
dc.contributor.departmentDepartment of Applied Physics
dc.contributor.departmentXi'an Jiaotong University
dc.date.accessioned2021-03-10T07:27:36Z
dc.date.available2021-03-10T07:27:36Z
dc.date.issued2021-02-21
dc.description| openaire: EC/H2020/676580/EU//NoMaD
dc.description.abstractThe (001) surface of the emerging photovoltaic material cesium lead triiodide (CsPbI3) is studied. Using first-principles methods, we investigate the atomic and electronic structure of cubic (α) and orthorhombic (γ) CsPbI3. For both phases, we find that CsI-termination is more stable than PbI2-termination. For the CsI-terminated surface, we then compute and analyze the surface phase diagram. We observe that surfaces with added or removed units of nonpolar CsI and PbI2 are most stable. The corresponding band structures reveal that the α phase exhibits surface states that derive from the conduction band. The surface reconstructions do not introduce new states in the bandgap of CsPbI3, but for the α phase, we find additional surface states at the conduction band edge.en
dc.description.versionPeer revieweden
dc.format.extent11
dc.format.mimetypeapplication/pdf
dc.identifier.citationSeidu , A , Dvorak , M , Rinke , P & Li , J 2021 , ' Atomic and electronic structure of cesium lead triiodide surfaces ' , Journal of Chemical Physics , vol. 154 , no. 7 , 074712 . https://doi.org/10.1063/5.0035448en
dc.identifier.doi10.1063/5.0035448
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.otherPURE UUID: 6fb94b59-5edd-4409-a302-4a7e6bc7656a
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dc.identifier.urihttps://aaltodoc.aalto.fi/handle/123456789/102971
dc.identifier.urnURN:NBN:fi:aalto-202103102257
dc.language.isoenen
dc.publisherAmerican Institute of Physics
dc.relationinfo:eu-repo/grantAgreement/EC/H2020/676580/EU//NoMaD
dc.relation.ispartofseriesJournal of Chemical Physicsen
dc.relation.ispartofseriesVolume 154, issue 7en
dc.rightsopenAccessen
dc.titleAtomic and electronic structure of cesium lead triiodide surfacesen
dc.typeA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessäfi
dc.type.versionpublishedVersion
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