Atomic and electronic structure of cesium lead triiodide surfaces

Loading...
Thumbnail Image
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
Date
2021-02-21
Major/Subject
Mcode
Degree programme
Language
en
Pages
11
Series
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
Keywords
Other note
Citation
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