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Cooperative Nature of Ferroelectricity in Two-Dimensional Hybrid Organic–Inorganic Perovskites
Nano Letters ( IF 9.6 ) Pub Date : 2021-03-23 , DOI: 10.1021/acs.nanolett.1c00395 Yali Yang 1, 2 , Feng Lou 1, 2 , Hongjun Xiang 1, 2, 3
Nano Letters ( IF 9.6 ) Pub Date : 2021-03-23 , DOI: 10.1021/acs.nanolett.1c00395 Yali Yang 1, 2 , Feng Lou 1, 2 , Hongjun Xiang 1, 2, 3
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Two-dimensional (2D) ferroelectric (FE) hybrid organic–inorganic perovskites (HOIPs) are promising for potential applications as miniaturized flexible ferroelectric/piezoelectric devices. Recently, several 2D HOIPs [e.g., Ruddlensden–Popper type HOIP BA2PbCl4 (BA = C6H5CH2NH3+)] were reported to possess room-temperature ferroelectricity. However, the underlying microscopic mechanisms for ferroelectricity in 2D HOIPs remain elusive. Here, by performing first-principles calculations and symmetry mode analysis, we demonstrate that there exists a cooperative coupling between A-site organic molecules and B-site inorganic Pb2+ ions that is essential to the ferroelectricity in 2D BA2PbCl4. The nonpolar ground state of the closely related compounds BA2PbBr4 and BA2PbI4 can also be explained in terms of the weakened cooperative coupling. We further predict that 2D BA2PbF4 displays in-plane ferroelectricity with a higher Curie temperature and larger electric polarization. Our work not only reveals the unusual FE mechanism in 2D HOIPs but also provides a solid theoretical basis for the rational design of 2D multifunctional materials.
中文翻译：
二维杂化有机-无机钙钛矿中铁电的合作性质
二维（2D）铁电（FE）混合有机-无机钙钛矿（HOIP）有望作为微型柔性铁电/压电设备的潜在应用。最近，据报道有几种2D HOIPs具有室温铁电性，例如Ruddlensden-Popper型HOIP BA 2 PbCl 4（BA = C 6 H 5 CH 2 NH 3 +）。但是，二维HOIPs中铁电的基本微观机制仍然难以捉摸。在这里，通过进行第一性原理计算和对称模式分析，我们证明了A位有机分子与B位无机Pb 2+之间存在协同耦合离子对于2D BA 2 PbCl 4中的铁电是必不可少的。的密切相关的化合物BA的非极性基态2 PbBr 4和BA 2碘化铅4也可以以术语解释的弱化合作耦合。我们进一步预测2D BA 2 PbF 4显示出具有较高居里温度和较大极化度的面内铁电。我们的工作不仅揭示了2D HOIP中不寻常的有限元机制，而且还为合理设计2D多功能材料提供了坚实的理论基础。
更新日期：2021-04-14
中文翻译：
二维杂化有机-无机钙钛矿中铁电的合作性质
二维（2D）铁电（FE）混合有机-无机钙钛矿（HOIP）有望作为微型柔性铁电/压电设备的潜在应用。最近，据报道有几种2D HOIPs具有室温铁电性，例如Ruddlensden-Popper型HOIP BA 2 PbCl 4（BA = C 6 H 5 CH 2 NH 3 +）。但是，二维HOIPs中铁电的基本微观机制仍然难以捉摸。在这里，通过进行第一性原理计算和对称模式分析，我们证明了A位有机分子与B位无机Pb 2+之间存在协同耦合离子对于2D BA 2 PbCl 4中的铁电是必不可少的。的密切相关的化合物BA的非极性基态2 PbBr 4和BA 2碘化铅4也可以以术语解释的弱化合作耦合。我们进一步预测2D BA 2 PbF 4显示出具有较高居里温度和较大极化度的面内铁电。我们的工作不仅揭示了2D HOIP中不寻常的有限元机制，而且还为合理设计2D多功能材料提供了坚实的理论基础。
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