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Electronic structure of formamidinium ions in lead triiodide perovskites
Author(s) -
Shen Pengfei,
Nie Kaiqi,
Sun Xuhui,
Liu Lijia,
McLeod John A.
Publication year - 2016
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201600241
Subject(s) - xanes , formamidinium , triiodide , perovskite (structure) , hexagonal phase , valence (chemistry) , electronic structure , materials science , density functional theory , chemistry , crystallography , chemical physics , computational chemistry , hexagonal crystal system , spectroscopy , physics , organic chemistry , electrode , quantum mechanics , dye sensitized solar cell , electrolyte
Perovskite formamidinium lead triiodide (FAPbI 3 ) is a very promising photovoltaic material. Unfortunately, perovskite FAPbI 3 converts to a hexagonal phase at ambient conditions. Herein we study the electronic structure of both perovskite and hexagonal FAPbI 3 films using soft X‐ray absorption near edge structure (XANES) and density functional theory. We find that the C and N 2p states of FA hybridize with the Pb, I states at the conduction band minimum in hexagonal, but not perovskite, FAPbI 3 . We also demonstrate that C K‐edge XANES can be used to investigate shifts in the valence band in other organic‐inorganic hybrid perovskites.Graphical summary of the electronic structure and C K‐edge XANES in both perovskite and hexagonal FAPbI 3 highlighting our findings.