Atomic and electronic structure of cesium lead triiodide surfaces
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2021-02-21
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Language
en
Pages
11
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Journal of Chemical Physics, Volume 154, issue 7
Abstract
The (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.Description
| openaire: EC/H2020/676580/EU//NoMaD
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Seidu, 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/10.1063/5.0035448
