中文版 | English
Title

Missed ferroelectricity in methylammonium lead iodide

Author
Corresponding AuthorZhao, Jin-Zhu; Ghosez, Philippe
Publication Years
2022-08-10
DOI
Source Title
EISSN
2057-3960
Volume8Issue:1
Abstract

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.

URL[Source Record]
Indexed By
SCI ; EI
Language
English
SUSTech Authorship
Corresponding
Funding Project
China Scholarship Council[202006755025] ; F.R.S-FNRS[2.5020.1] ; Walloon Region[1117545]
WOS Research Area
Chemistry ; Materials Science
WOS Subject
Chemistry, Physical ; Materials Science, Multidisciplinary
WOS Accession No
WOS:000840562000001
Publisher
EI Accession Number
20223312571024
Data Source
Web of Science
Citation statistics
Cited Times [WOS]:3
Document TypeJournal Article
Identifierhttp://kc.sustech.edu.cn/handle/2SGJ60CL/382573
DepartmentCenter for Computational Science and Engineering
Affiliation
1.Univ Liege, CESAM, MAT Q, Theoret Mat Phys, B-4000 Liege, Belgium
2.South China Normal Univ, Sch Phys & Telecommun Engn, Guangdong Hong Kong Joint Lab Quantum Matter, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Peoples R China
3.Southern Univ Sci & Technol, Ctr Computat Sci & Engn, Shenzhen 518055, Peoples R China
Corresponding Author AffilicationCenter for Computational Science and Engineering
Recommended Citation
GB/T 7714
Tong, Wen-Yi,Zhao, Jin-Zhu,Ghosez, Philippe. Missed ferroelectricity in methylammonium lead iodide[J]. NPJ COMPUTATIONAL MATERIALS,2022,8(1).
APA
Tong, Wen-Yi,Zhao, Jin-Zhu,&Ghosez, Philippe.(2022).Missed ferroelectricity in methylammonium lead iodide.NPJ COMPUTATIONAL MATERIALS,8(1).
MLA
Tong, Wen-Yi,et al."Missed ferroelectricity in methylammonium lead iodide".NPJ COMPUTATIONAL MATERIALS 8.1(2022).
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