Atomic and electronic structure of cesium lead triiodide surfaces

Azimatu Seidu*, Marc Dvorak, Patrick Rinke, Jingrui Li

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

2 Citations (Scopus)
83 Downloads (Pure)


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.

Original languageEnglish
Article number074712
Number of pages11
JournalJournal of Chemical Physics
Issue number7
Publication statusPublished - 21 Feb 2021
MoE publication typeA1 Journal article-refereed


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