Two-Dimensional Multifunctional Metal-Organic Frameworks with Simultaneous Ferro-/Ferrimagnetism and Vertical Ferroelectricity.,The Journal of Physical Chemistry Letters

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Two-Dimensional Multifunctional Metal-Organic Frameworks with Simultaneous Ferro-/Ferrimagnetism and Vertical Ferroelectricity.
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2020-05-11 , DOI: 10.1021/acs.jpclett.0c01033
Xiangyang Li _{1,

2} , Xingxing Li _{1,

3} , Jinlong Yang _{1,

3}

Affiliation

Exploring 2D multifunctional materials with intrinsic ferro-/ferrimagnetism and vertical ferroelectricity is a highly desirable but challenging task. Here, motivated by the recently synthesized organometallic frameworks K3Fe2[PcFeO8], we propose to realize such materials in a series of 2D K3M2[PcMO8] (M = Cr-Co) nanosheets. First-principles calculations suggest 2D K3Cr2[PcCrO8] as a ferromagnetic half metal with a Curie temperature of 140 K, whereas others (M = Mn, Fe, and Co) are all ferrimagnetic semiconductors with the Curie temperatures between 66 and 150 K. Moreover, the structural distortion due to the out-of-plane K+ counterions leads to a significant vertical electric polarization. The estimated intensity of polarization for K3Fe2[PcFeO8] is 143 pC/m, with the ferroelectric phase-transition barrier being 0.38 eV per formula. This work highlights the potential of 2D organometallic frameworks such as K3M2[PcMO8] as a versatile platform for designing multifunctional materials with simultaneous ferro-/ferrimagnetism and vertical ferroelectricity.

中文翻译：

同时具有铁/铁磁性和垂直铁电的二维多功能金属有机框架。

探索具有固有铁磁性/亚铁磁性和垂直铁电的2D多功能材料是一项非常理想的工作，但充满挑战。在这里，受最近合成的有机金属框架K3Fe2 [PcFeO8]的启发，我们建议在一系列2D K3M2 [PcMO8]（M = Cr-Co）纳米片中实现这种材料。第一性原理计算表明，2D K3Cr2 [PcCrO8]是居里温度为140 K的铁磁半金属，而其他（M = Mn，Fe和Co）都是居里温度在66至150 K之间的亚铁磁半导体。，由于面外K +抗衡离子导致的结构变形会导致明显的垂直极化。K3Fe2 [PcFeO8]的估计极化强度为143 pC / m，根据公式，铁电相变势垒为0.38 eV。

更新日期：2020-05-05

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