Missed ferroelectricity in methylammonium lead iodide

Methylammonium lead iodide, as related organometal halide perovskites, emerged recently as a particularly attractive material for photovoltaic applications. The origin of its appealing properties is sometimes assigned to its potential ferroelectric character, which remains however a topic of intense...

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Bibliographic Details
Published in:npj computational materials 2022-08, Vol.8 (1), p.1-9, Article 165
Main Authors: Tong, Wen-Yi, Zhao, Jin-Zhu, Ghosez, Philippe
Format: Article
Language:English
Subjects:
639/301/119/2795
639/301/119/996
Characterization and Evaluation of Materials
Chemistry and Materials Science
Computational Intelligence
Ferroelectric materials
Ferroelectricity
First principles
Iodine
Materials Science
Mathematical and Computational Engineering
Mathematical and Computational Physics
Mathematical Modeling and Industrial Mathematics
methyl-ammonium lead iodite
missed ferroelectricity
Perovskite structure
Perovskites
Physical, chemical, mathematical & earth Sciences
Physics
Physique
Physique, chimie, mathématiques & sciences de la terre
Room temperature
Theoretical
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Summary:Methylammonium lead iodide, as related organometal halide perovskites, emerged recently as a particularly attractive material for photovoltaic applications. The origin of its appealing properties is sometimes assigned to its potential ferroelectric character, which remains however a topic of intense debate. Here, we rationalize from first-principles calculations how the spatial arrangement of methylammonium polar molecules is progressively constrained by the subtle interplay between their tendency to bond with the inorganic framework and the appearance of iodine octahedra rotations inherent to the perovskite structure. The disordered tetragonal phase observed at room temperature is paraelectric. We show that it should a priori become ferroelectric but that iodine octahedra rotations drive the system toward an antipolar orthorhombic ground state, making it a missed ferroelectric.
ISSN:2057-3960
2057-3960
DOI:10.1038/s41524-022-00848-x