Title | Missed ferroelectricity in methylammonium lead iodide |
Author | |
Corresponding Author | Zhao, Jin-Zhu; Ghosez, Philippe |
Publication Years | 2022-08-10
|
DOI | |
Source Title | |
EISSN | 2057-3960
|
Volume | 8Issue: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 | |
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 Type | Journal Article |
Identifier | http://kc.sustech.edu.cn/handle/2SGJ60CL/382573 |
Department | Center 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 Affilication | Center 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).
|
Files in This Item: | There are no files associated with this item. |
|
Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.
Edit Comment