Ferroelectric order in hybrid organic-inorganic perovskite NH_(4)PbI_(3) with non-polar molecules and small tolerance factor

作     者：Jia-Bin Li Zhi-Kang Jiang Rui Wang Jin-Zhu Zhao Ruiqiang Wang 

作者机构：Guangdong Provincial Key Laboratory of Quantum Engineering and Quantum MaterialsSchool of Physics and Telecommunication EngineeringSouth China Normal UniversityGuangzhou 510006PR China Guangdong-Hong Kong Joint Laboratory of Quantum MatterSouth China Normal UniversityGuangzhou 510006PR China Foshan(Southern China)Institute for New MaterialsFoshan 528300PR China Institute for Structure and Function and Department of PhysicsChongqing UniversityChongqing 400044PR China Center of Quantum Materials and DevicesChongqing UniversityChongqing 400044PR China Center for Computational Science and EngineeringSouthern University of Science and TechnologyShenzhen 518055PR China 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2023年第9卷第1期

页      面：1726-1731页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：This work was financially supported by the National Natural Science Foundation of China(Grant Nos.12274145,12174121,11974062,12222402) Guangdong Basic and Applied Basic Research Foundation,China(Grand Nos.2023A1515010672,2021A1515010369,2020A1515110627).J.-Z.Z.acknowledges the startup funding from South China Normal University 

主　　题：inorganic ferroelectric polar 

摘      要：The appropriate theoretical picture of describing the ferroelectric order in hybrid organic-inorganic perovskite remains attractive and under intense *** rationalize the interaction between organic molecule sublattice and inorganic frame from *** systematic investigations on the NH_(4)PbI_(3),we show that the non-polar octahedral rotation dominates the process of stabilizing of the lattice with small value of tolerance *** direct coupling between molecules is *** 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 *** results also clarify that to build ferroelectricity the polar molecule is helpful but not *** 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.