Ferroelectric order in hybrid organic-inorganic perovskite NH4PbI3 with non-polar molecules and small tolerance factor

Li, Jia-Bin1,2,3; Jiang, Zhi-Kang1,2; Wang, Rui4,5,6,7; Zhao, Jin-Zhu1,2,7; Wang, Ruiqiang1,2

2023-04-15

10.1038/s41524-023-01019-2

NPJ COMPUTATIONAL MATERIALS   影响因子和分区

2057-3960

The appropriate theoretical picture of describing the ferroelectric order in hybrid organic-inorganic perovskite remains attractive and under intense debate. We rationalize the interaction between organic molecule sublattice and inorganic frame from first-principles. Through systematic investigations on the NH4PbI3, we show that the non-polar octahedral rotation dominates the process of stabilizing of the lattice with small value of tolerance factor. The direct coupling between molecules is negligible. With the help of hydrogen bonding to the inorganic cage, molecule sublattice will eventually build long-range ferroelectric or anti-ferroelectric order under the constrain of the inorganic cage and further polarize the inorganic frame as the feedback. These results also clarify that to build ferroelectricity the polar molecule is helpful but not crucial. As the general rule for hybrid organic-inorganic perovskite, we identified the fundamental mechanism that can be considered as a critical pre-step forward to further controlling the related physics in functional materials.

SCI ; EI

英语

通讯

National Natural Science Foundation of China["12274145","12174121","11974062","12222402"] ; Guangdong Basic and Applied Basic Research Foundation, China["2023A1515010672","2021A1515010369","2020A1515110627"]

Chemistry ; Materials Science

Chemistry, Physical ; Materials Science, Multidisciplinary

WOS:000968737100001

NATURE PORTFOLIO

20231714004180

Ferroelectricity ; Functional materials ; Hydrogen bonds ; Molecules ; organic-inorganic materials

Minerals:482.2 ; Electricity: Basic Concepts and Phenomena:701.1 ; Physical Chemistry:801.4 ; Atomic and Molecular Physics:931.3 ; Materials Science:951

2-s2.0-85153327720

Web of Science

1.South China Normal Univ, Sch Phys & Telecommun Engn, Guangdong Prov Key Lab Quantum Engn & Quantum Mat, Guangzhou 510006, Peoples R China
2.South China Normal Univ, Guangdong Hong Kong Joint Lab Quantum Matter, Guangzhou 510006, Guangdong, Peoples R China
3.Foshan Southern China Inst New Mat, Foshan 528300, Peoples R China
4.Chongqing Univ, Inst Struct & Funct, Chongqing 400044, Peoples R China
5.Chongqing Univ, Dept Phys, Chongqing 400044, Peoples R China
6.Chongqing Univ, Ctr Quantum Mat & Devices, Chongqing 400044, Peoples R China
7.Southern Univ Sci & Technol, Ctr Computat Sci & Engn, Shenzhen 518055, Peoples R China

Li, Jia-Bin,Jiang, Zhi-Kang,Wang, Rui,et al. Ferroelectric order in hybrid organic-inorganic perovskite NH4PbI3 with non-polar molecules and small tolerance factor[J]. NPJ COMPUTATIONAL MATERIALS,2023,9(1).

Li, Jia-Bin,Jiang, Zhi-Kang,Wang, Rui,Zhao, Jin-Zhu,&Wang, Ruiqiang.(2023).Ferroelectric order in hybrid organic-inorganic perovskite NH4PbI3 with non-polar molecules and small tolerance factor.NPJ COMPUTATIONAL MATERIALS,9(1).

Li, Jia-Bin,et al."Ferroelectric order in hybrid organic-inorganic perovskite NH4PbI3 with non-polar molecules and small tolerance factor".NPJ COMPUTATIONAL MATERIALS 9.1(2023).