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Atomic Structure and Dynamics of Organic–Inorganic Hybrid Perovskite Formamidinium Lead Iodide
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2024-01-03 , DOI: 10.1021/acs.jpclett.3c02498 Chenyang Yu 1, 2 , Yukinobu Kawakita 3 , Tatsuya Kikuchi 3 , Maiko Kofu 3 , Takashi Honda 4 , Zhe Zhang 1, 2 , Zhao Zhang 1, 2 , Yucheng Liu 5 , Shengzhong Frank Liu 5 , Bing Li 1, 2, 3
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2024-01-03 , DOI: 10.1021/acs.jpclett.3c02498 Chenyang Yu 1, 2 , Yukinobu Kawakita 3 , Tatsuya Kikuchi 3 , Maiko Kofu 3 , Takashi Honda 4 , Zhe Zhang 1, 2 , Zhao Zhang 1, 2 , Yucheng Liu 5 , Shengzhong Frank Liu 5 , Bing Li 1, 2, 3
Affiliation
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The atomic dynamic behaviors of formamidinium lead iodide [HC(NH2)2PbI3] are critical for understanding and improving photovoltaic performances. However, they remain unclear. Here, we investigate the structural phase transitions and the reorientation dynamics of the formamidinium cation [HC(NH2)2+, FA+] of FAPbI3 using neutron scattering techniques. Two structural phase transitions occur with decreasing temperature, from cubic to tetragonal phase at 285 K and then to another tetragonal at 140 K, accompanied by gradually frozen reorientation of FA cations. The nearly isotropic reorientation in the cubic phase is suppressed to reorientation motions involving a two-fold (C2) rotation along the N···N axis and a four-fold (C4) rotation along the C–H axis in the tetragonal phase, and eventually to local disordered motion as a partial C4 along the C–H axis in another tetragonal phase, thereby indicating an intimate interplay between lattice and orientation degrees of freedom in the hybrid perovskite materials. The present complete atomic structure and dynamics provide a solid standing point to understand and then improve photovoltaic properties of organic–inorganic hybrid perovskites in the future.
中文翻译：
有机-无机杂化钙钛矿甲脒碘化铅的原子结构和动力学
甲脒碘化铅[HC(NH 2 ) 2 PbI 3 ]的原子动力学行为对于理解和提高光伏性能至关重要。然而，他们仍然不清楚。在这里，我们使用中子散射技术研究了 FAPbI 3的甲脒阳离子 [HC(NH 2 ) 2 + , FA + ] 的结构相变和重新取向动力学。随着温度降低，发生两种结构相变，在 285 K 时从立方相转变为四方相，然后在 140 K 时转变为另一种四方相，同时伴随着 FA 阳离子逐渐冻结的重新取向。立方相中近各向同性的重新取向被抑制为涉及沿 N…N 轴的两倍（ C 2 ）旋转和四方相中沿 C-H 轴的四倍（ C 4 ）旋转的重新取向运动相，并最终导致另一个四方相中部分C 4沿 C-H 轴的局部无序运动，从而表明杂化钙钛矿材料中晶格自由度和取向自由度之间存在密切的相互作用。目前完整的原子结构和动力学为理解并提高未来有机-无机杂化钙钛矿的光伏性能提供了坚实的基础。
更新日期：2024-01-03
中文翻译：
有机-无机杂化钙钛矿甲脒碘化铅的原子结构和动力学
甲脒碘化铅[HC(NH 2 ) 2 PbI 3 ]的原子动力学行为对于理解和提高光伏性能至关重要。然而，他们仍然不清楚。在这里，我们使用中子散射技术研究了 FAPbI 3的甲脒阳离子 [HC(NH 2 ) 2 + , FA + ] 的结构相变和重新取向动力学。随着温度降低，发生两种结构相变，在 285 K 时从立方相转变为四方相，然后在 140 K 时转变为另一种四方相，同时伴随着 FA 阳离子逐渐冻结的重新取向。立方相中近各向同性的重新取向被抑制为涉及沿 N…N 轴的两倍（ C 2 ）旋转和四方相中沿 C-H 轴的四倍（ C 4 ）旋转的重新取向运动相，并最终导致另一个四方相中部分C 4沿 C-H 轴的局部无序运动，从而表明杂化钙钛矿材料中晶格自由度和取向自由度之间存在密切的相互作用。目前完整的原子结构和动力学为理解并提高未来有机-无机杂化钙钛矿的光伏性能提供了坚实的基础。
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