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Evidence of Nitrogen Contribution to the Electronic Structure of the CH 3 NH 3 PbI 3 Perovskite
Author(s) -
Kot Małgorzata,
Wojciechowski Konrad,
Snaith Henry,
Schmeißer Dieter
Publication year - 2018
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201705144
Subject(s) - triiodide , perovskite (structure) , electronic structure , valence (chemistry) , x ray photoelectron spectroscopy , chemistry , nitrogen , spectroscopy , inorganic chemistry , crystallography , computational chemistry , physics , nuclear magnetic resonance , organic chemistry , electrode , quantum mechanics , dye sensitized solar cell , electrolyte
Despite fast development of hybrid perovskite solar cells, there are many fundamental questions related to the perovskite film which remain open. For example, there are contradicting theoretical reports on the role of the organic methylammonium cation (CH 3 NH 3 + ) in the methylammonium lead triiodide (CH 3 NH 3 PbI 3 ) perovskite film. From one side it is reported that the organic cation does not contribute to electronic structure of the CH 3 NH 3 PbI 3 film. From the other side, valence band maximum fluctuations, dependent on the CH 3 NH 3 + rotation, have been theoretically predicted. The resonant X‐ray photoelectron spectroscopy results reported here show experimental evidence of nitrogen contribution to the CH 3 NH 3 PbI 3 electronic structure. Moreover, the observed strong resonances of nitrogen with the I 5s and the Pb 5d‐6s levels indicate that the CH 3 NH 3 PbI 3 valence band is extended up to ≈18 eV below the Fermi energy, and therefore one should also consider these shallow core levels while modeling its electronic structure.