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Two-Dimensional Organic–Inorganic Room-Temperature Multiferroics
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2022-08-04 , DOI: 10.1021/jacs.2c06347 Yali Yang 1, 2 , Junyi Ji 1, 2 , Junsheng Feng 3 , Shiyou Chen 2, 4 , Laurent Bellaiche 5 , Hongjun Xiang 1, 2, 6
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2022-08-04 , DOI: 10.1021/jacs.2c06347 Yali Yang 1, 2 , Junyi Ji 1, 2 , Junsheng Feng 3 , Shiyou Chen 2, 4 , Laurent Bellaiche 5 , Hongjun Xiang 1, 2, 6
Affiliation
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Organic–inorganic multiferroics are promising for the next generation of electronic devices. To date, dozens of organic–inorganic multiferroics have been reported; however, most of them show a magnetic Curie temperature much lower than room temperature, which drastically hampers their application. Here, by performing first-principles calculations and building effective model Hamiltonians, we reveal a molecular orbital-mediated magnetic coupling mechanism in two-dimensional Cr(pyz)2 (pyz = pyrazine) and the role that the valence state of the molecule plays in determining the magnetic coupling type between metal ions. Based on these, we demonstrate that a two-dimensional organic–inorganic room-temperature multiferroic, Cr(h-fpyz)2 (h-fpyz = half-fluoropyrazine), can be rationally designed by introducing ferroelectricity in Cr(pyz)2 while keeping the valence state of the molecule unchanged. Our work not only reveals the origin of magnetic coupling in 2D organic–inorganic systems but also provides a way to design room-temperature multiferroic materials rationally.
中文翻译：
二维有机-无机室温多铁性材料
有机-无机多铁性材料有望用于下一代电子设备。迄今为止，已报道了数十种有机-无机多铁性材料。然而，它们中的大多数显示出远低于室温的磁性居里温度，这极大地阻碍了它们的应用。在这里，通过进行第一性原理计算和建立有效的哈密顿量模型，我们揭示了二维 Cr(pyz) 2 (pyz = pyrazine) 中分子轨道介导的磁耦合机制以及分子的价态在确定金属离子之间的磁耦合类型。基于这些，我们证明了二维有机-无机室温多铁性材料 Cr(h-fpyz) 2(h-fpyz = 半氟吡嗪)，可以通过在 Cr(pyz) 2中引入铁电性同时保持分子的价态不变来合理设计。我们的工作不仅揭示了二维有机-无机系统中磁耦合的起源，而且为合理设计室温多铁材料提供了一种方法。
更新日期：2022-08-04
中文翻译：
二维有机-无机室温多铁性材料
有机-无机多铁性材料有望用于下一代电子设备。迄今为止，已报道了数十种有机-无机多铁性材料。然而，它们中的大多数显示出远低于室温的磁性居里温度，这极大地阻碍了它们的应用。在这里，通过进行第一性原理计算和建立有效的哈密顿量模型，我们揭示了二维 Cr(pyz) 2 (pyz = pyrazine) 中分子轨道介导的磁耦合机制以及分子的价态在确定金属离子之间的磁耦合类型。基于这些，我们证明了二维有机-无机室温多铁性材料 Cr(h-fpyz) 2(h-fpyz = 半氟吡嗪)，可以通过在 Cr(pyz) 2中引入铁电性同时保持分子的价态不变来合理设计。我们的工作不仅揭示了二维有机-无机系统中磁耦合的起源，而且为合理设计室温多铁材料提供了一种方法。
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